FMO DATABASE

FMODB ID: 94922

Calculation Name: 5HQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HQG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NHY2

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	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5282252.299511
FMO2-HF: Nuclear repulsion	5151357.098627
FMO2-HF: Total energy	-130895.200884
FMO2-MP2: Total energy	-131272.903629

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:391:GLU)

Summations of interaction energy for fragment #1(A:391:GLU)

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.
-66.334	-62.644	0.155	-1.599	-2.247	0.006

Interaction energy analysis for fragmet #1(A:391:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.862 / q_NPA : -0.942

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	393	GLN	0	0.030	0.013	3.904	-12.428	-10.099	0.036	-1.138	-1.228	0.006
4	A	394	GLU	-1	-0.769	-0.872	2.982	24.080	24.874	0.119	-0.282	-0.631	0.000
5	A	395	CYS	0	-0.071	-0.025	4.053	-8.066	-7.499	0.000	-0.179	-0.388	0.000
6	A	396	LEU	0	-0.014	-0.013	5.569	-5.425	-5.425	0.000	0.000	0.000	0.000
7	A	397	SER	0	-0.048	-0.023	7.461	-4.368	-4.368	0.000	0.000	0.000	0.000
8	A	398	LYS	1	0.850	0.905	7.839	-29.584	-29.584	0.000	0.000	0.000	0.000
9	A	399	PHE	0	-0.035	-0.003	9.647	-2.384	-2.384	0.000	0.000	0.000	0.000
10	A	400	THR	0	0.020	0.001	11.581	-1.802	-1.802	0.000	0.000	0.000	0.000
11	A	401	ARG	1	0.789	0.900	13.229	-18.709	-18.709	0.000	0.000	0.000	0.000
12	A	402	TYR	0	-0.092	-0.060	14.897	-0.786	-0.786	0.000	0.000	0.000	0.000
13	A	403	ASN	0	-0.017	-0.025	17.496	0.606	0.606	0.000	0.000	0.000	0.000
14	A	404	SER	0	-0.017	-0.008	20.523	-0.582	-0.582	0.000	0.000	0.000	0.000
15	A	405	VAL	0	-0.005	-0.001	22.993	0.424	0.424	0.000	0.000	0.000	0.000
16	A	406	ARG	1	0.848	0.904	25.480	-10.472	-10.472	0.000	0.000	0.000	0.000
17	A	407	PRO	0	-0.005	-0.012	28.798	0.094	0.094	0.000	0.000	0.000	0.000
18	A	408	LEU	0	-0.039	-0.004	29.013	-0.119	-0.119	0.000	0.000	0.000	0.000
19	A	409	ALA	0	0.072	0.041	32.653	-0.253	-0.253	0.000	0.000	0.000	0.000
20	A	410	THR	0	-0.054	-0.039	34.137	0.340	0.340	0.000	0.000	0.000	0.000
21	A	411	LEU	0	0.050	0.041	35.771	-0.174	-0.174	0.000	0.000	0.000	0.000
22	A	412	SER	0	0.040	0.016	38.277	0.215	0.215	0.000	0.000	0.000	0.000
23	A	413	TYR	0	-0.056	-0.034	38.474	-0.180	-0.180	0.000	0.000	0.000	0.000
24	A	414	ALA	0	-0.015	-0.022	40.430	-0.133	-0.133	0.000	0.000	0.000	0.000
25	A	415	SER	0	-0.021	0.000	43.340	-0.147	-0.147	0.000	0.000	0.000	0.000
26	A	416	ASP	-1	-0.809	-0.899	44.514	6.681	6.681	0.000	0.000	0.000	0.000
27	A	417	LEU	0	-0.004	-0.001	45.752	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	418	TYR	0	-0.015	-0.009	49.276	0.014	0.014	0.000	0.000	0.000	0.000
29	A	419	ASN	0	-0.075	-0.048	48.025	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	420	GLY	0	-0.017	0.005	47.850	0.056	0.056	0.000	0.000	0.000	0.000
31	A	421	SER	0	-0.070	-0.045	42.915	0.174	0.174	0.000	0.000	0.000	0.000
32	A	422	SER	0	0.048	0.014	41.854	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	423	ILE	0	-0.018	-0.010	36.612	0.148	0.148	0.000	0.000	0.000	0.000
34	A	424	VAL	0	0.029	0.031	33.878	-0.122	-0.122	0.000	0.000	0.000	0.000
35	A	425	SER	0	-0.072	-0.048	34.389	0.237	0.237	0.000	0.000	0.000	0.000
36	A	426	SER	0	-0.023	-0.016	31.792	0.301	0.301	0.000	0.000	0.000	0.000
37	A	427	ILE	0	0.053	0.012	30.091	-0.303	-0.303	0.000	0.000	0.000	0.000
38	A	428	GLU	-1	-0.855	-0.914	27.680	11.370	11.370	0.000	0.000	0.000	0.000
39	A	429	PHE	0	0.044	0.012	27.806	-0.332	-0.332	0.000	0.000	0.000	0.000
40	A	430	ASP	-1	-0.779	-0.886	30.431	9.012	9.012	0.000	0.000	0.000	0.000
41	A	431	ARG	1	0.765	0.859	29.471	-8.777	-8.777	0.000	0.000	0.000	0.000
42	A	432	ASP	-1	-0.822	-0.908	29.223	9.362	9.362	0.000	0.000	0.000	0.000
43	A	433	CYS	0	-0.071	-0.029	27.747	0.221	0.221	0.000	0.000	0.000	0.000
44	A	434	ASP	-1	-0.772	-0.845	30.417	8.746	8.746	0.000	0.000	0.000	0.000
45	A	435	TYR	0	-0.031	-0.035	33.940	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	436	PHE	0	-0.020	-0.009	32.054	0.331	0.331	0.000	0.000	0.000	0.000
47	A	437	ALA	0	0.012	0.008	33.667	-0.323	-0.323	0.000	0.000	0.000	0.000
48	A	438	ILE	0	-0.005	-0.007	33.980	0.315	0.315	0.000	0.000	0.000	0.000
49	A	439	ALA	0	0.020	0.012	35.897	-0.295	-0.295	0.000	0.000	0.000	0.000
50	A	440	GLY	0	0.074	0.031	36.734	0.251	0.251	0.000	0.000	0.000	0.000
51	A	441	VAL	0	-0.064	-0.035	38.939	-0.198	-0.198	0.000	0.000	0.000	0.000
52	A	442	THR	0	0.031	0.013	41.826	-0.198	-0.198	0.000	0.000	0.000	0.000
53	A	443	LYS	1	0.828	0.925	43.502	-6.548	-6.548	0.000	0.000	0.000	0.000
54	A	444	LYS	1	0.827	0.913	43.264	-6.702	-6.702	0.000	0.000	0.000	0.000
55	A	445	ILE	0	0.046	0.027	38.586	0.221	0.221	0.000	0.000	0.000	0.000
56	A	446	LYS	1	0.857	0.943	39.711	-7.327	-7.327	0.000	0.000	0.000	0.000
57	A	447	VAL	0	0.008	0.003	38.065	0.280	0.280	0.000	0.000	0.000	0.000
58	A	448	TYR	0	0.019	-0.002	36.849	-0.190	-0.190	0.000	0.000	0.000	0.000
59	A	449	GLU	-1	-0.765	-0.858	36.638	7.967	7.967	0.000	0.000	0.000	0.000
60	A	450	TYR	0	-0.030	-0.039	29.662	0.121	0.121	0.000	0.000	0.000	0.000
61	A	451	ASP	-1	-0.804	-0.909	33.855	9.033	9.033	0.000	0.000	0.000	0.000
62	A	452	THR	0	-0.009	-0.011	35.997	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	453	VAL	0	-0.058	-0.028	35.508	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	454	ILE	0	-0.104	-0.046	32.176	0.037	0.037	0.000	0.000	0.000	0.000
65	A	455	GLN	0	-0.078	-0.052	35.839	0.011	0.011	0.000	0.000	0.000	0.000
66	A	456	ASP	-1	-0.816	-0.903	39.066	6.816	6.816	0.000	0.000	0.000	0.000
67	A	457	ALA	0	-0.115	-0.077	40.359	0.202	0.202	0.000	0.000	0.000	0.000
68	A	458	VAL	0	-0.073	-0.021	42.354	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	459	ASP	-1	-0.806	-0.900	46.110	6.417	6.417	0.000	0.000	0.000	0.000
70	A	460	ILE	0	-0.031	0.011	43.801	0.068	0.068	0.000	0.000	0.000	0.000
71	A	461	HIS	0	-0.011	0.002	39.390	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	462	TYR	0	-0.094	-0.081	42.641	0.020	0.020	0.000	0.000	0.000	0.000
73	A	463	PRO	0	-0.082	-0.049	42.077	0.096	0.096	0.000	0.000	0.000	0.000
74	A	464	GLU	-1	-0.856	-0.893	41.498	7.070	7.070	0.000	0.000	0.000	0.000
75	A	465	ASN	0	-0.018	-0.032	42.868	-0.292	-0.292	0.000	0.000	0.000	0.000
76	A	466	GLU	-1	-0.872	-0.937	43.060	6.892	6.892	0.000	0.000	0.000	0.000
77	A	467	MET	0	-0.022	0.024	41.114	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	468	THR	0	-0.021	-0.014	44.685	0.079	0.079	0.000	0.000	0.000	0.000
79	A	469	CYS	0	-0.001	0.003	43.089	-0.075	-0.075	0.000	0.000	0.000	0.000
80	A	470	ASN	0	-0.006	-0.017	46.410	-0.138	-0.138	0.000	0.000	0.000	0.000
81	A	471	SER	0	-0.033	-0.032	45.416	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	472	LYS	1	0.926	0.962	41.636	-7.168	-7.168	0.000	0.000	0.000	0.000
83	A	473	ILE	0	0.036	0.028	38.207	0.031	0.031	0.000	0.000	0.000	0.000
84	A	474	SER	0	-0.083	-0.045	36.274	0.136	0.136	0.000	0.000	0.000	0.000
85	A	475	CYS	0	-0.016	-0.005	32.185	0.403	0.403	0.000	0.000	0.000	0.000
86	A	476	ILE	0	0.011	0.009	33.241	-0.335	-0.335	0.000	0.000	0.000	0.000
87	A	477	SER	0	0.005	0.005	30.832	0.298	0.298	0.000	0.000	0.000	0.000
88	A	478	TRP	0	0.059	0.033	32.020	-0.386	-0.386	0.000	0.000	0.000	0.000
89	A	479	SER	0	-0.054	-0.015	32.019	0.266	0.266	0.000	0.000	0.000	0.000
90	A	480	SER	0	0.026	0.011	29.259	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	481	TYR	0	0.006	0.007	31.162	0.002	0.002	0.000	0.000	0.000	0.000
92	A	482	HIS	0	-0.031	-0.025	34.216	-0.176	-0.176	0.000	0.000	0.000	0.000
93	A	483	LYS	1	0.831	0.902	34.762	-8.587	-8.587	0.000	0.000	0.000	0.000
94	A	484	ASN	0	0.009	-0.011	36.647	0.183	0.183	0.000	0.000	0.000	0.000
95	A	485	LEU	0	-0.089	-0.017	37.793	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	486	LEU	0	0.021	0.009	35.778	0.281	0.281	0.000	0.000	0.000	0.000
97	A	487	ALA	0	-0.002	-0.002	35.886	-0.245	-0.245	0.000	0.000	0.000	0.000
98	A	488	SER	0	0.016	-0.008	36.841	0.120	0.120	0.000	0.000	0.000	0.000
99	A	489	SER	0	0.012	0.011	36.770	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	490	ASP	-1	-0.792	-0.910	39.004	7.162	7.162	0.000	0.000	0.000	0.000
101	A	491	TYR	0	-0.005	-0.041	38.496	0.001	0.001	0.000	0.000	0.000	0.000
102	A	492	GLU	-1	-0.837	-0.873	43.127	6.472	6.472	0.000	0.000	0.000	0.000
103	A	493	GLY	0	-0.024	0.007	42.772	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	494	THR	0	-0.038	-0.025	43.204	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	495	VAL	0	-0.017	-0.019	38.834	0.218	0.218	0.000	0.000	0.000	0.000
106	A	496	ILE	0	-0.037	-0.019	41.426	-0.157	-0.157	0.000	0.000	0.000	0.000
107	A	497	LEU	0	-0.041	-0.011	39.173	0.256	0.256	0.000	0.000	0.000	0.000
108	A	498	TRP	0	0.033	0.001	41.075	-0.370	-0.370	0.000	0.000	0.000	0.000
109	A	499	ASP	-1	-0.777	-0.865	41.403	7.235	7.235	0.000	0.000	0.000	0.000
110	A	500	GLY	0	0.011	-0.024	40.253	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	501	PHE	0	-0.003	0.001	38.141	0.032	0.032	0.000	0.000	0.000	0.000
112	A	502	THR	0	0.001	-0.015	43.781	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	503	GLY	0	0.012	0.014	45.533	-0.127	-0.127	0.000	0.000	0.000	0.000
114	A	504	GLN	0	-0.024	-0.002	46.685	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	505	ARG	1	0.860	0.942	45.947	-6.406	-6.406	0.000	0.000	0.000	0.000
116	A	506	SER	0	-0.007	-0.006	43.539	-0.113	-0.113	0.000	0.000	0.000	0.000
117	A	507	LYS	1	0.833	0.902	43.815	-6.661	-6.661	0.000	0.000	0.000	0.000
118	A	508	VAL	0	0.003	-0.011	45.113	0.096	0.096	0.000	0.000	0.000	0.000
119	A	509	TYR	0	-0.008	0.013	41.634	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	510	GLN	0	-0.018	-0.029	44.768	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	511	GLU	-1	-0.724	-0.824	44.321	6.918	6.918	0.000	0.000	0.000	0.000
122	A	512	HIS	0	-0.054	-0.012	38.473	0.129	0.129	0.000	0.000	0.000	0.000
123	A	513	GLU	-1	-0.846	-0.910	43.659	6.933	6.933	0.000	0.000	0.000	0.000
124	A	514	LYS	1	0.862	0.910	42.521	-7.400	-7.400	0.000	0.000	0.000	0.000
125	A	515	ARG	1	0.938	0.991	39.155	-7.722	-7.722	0.000	0.000	0.000	0.000
126	A	516	CYS	0	-0.033	0.021	38.469	0.218	0.218	0.000	0.000	0.000	0.000
127	A	517	TRP	0	-0.057	-0.024	34.456	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	518	SER	0	-0.011	-0.011	31.382	0.283	0.283	0.000	0.000	0.000	0.000
129	A	519	VAL	0	0.055	0.011	33.231	-0.215	-0.215	0.000	0.000	0.000	0.000
130	A	520	ASP	-1	-0.794	-0.866	28.514	10.907	10.907	0.000	0.000	0.000	0.000
131	A	521	PHE	0	0.061	0.015	31.659	-0.257	-0.257	0.000	0.000	0.000	0.000
132	A	522	ASN	0	-0.038	-0.030	30.079	0.627	0.627	0.000	0.000	0.000	0.000
133	A	523	LEU	0	0.023	0.004	24.431	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	524	MET	0	-0.037	-0.005	25.322	0.101	0.101	0.000	0.000	0.000	0.000
135	A	525	ASP	-1	-0.798	-0.898	29.421	8.398	8.398	0.000	0.000	0.000	0.000
136	A	526	PRO	0	-0.005	0.013	33.159	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	527	LYS	1	0.852	0.918	35.834	-7.527	-7.527	0.000	0.000	0.000	0.000
138	A	528	LEU	0	-0.006	0.004	34.356	-0.097	-0.097	0.000	0.000	0.000	0.000
139	A	529	LEU	0	0.002	0.011	34.038	0.198	0.198	0.000	0.000	0.000	0.000
140	A	530	ALA	0	-0.009	0.001	32.501	-0.154	-0.154	0.000	0.000	0.000	0.000
141	A	531	SER	0	0.001	-0.011	34.515	0.041	0.041	0.000	0.000	0.000	0.000
142	A	532	GLY	0	0.031	0.017	34.680	0.041	0.041	0.000	0.000	0.000	0.000
143	A	533	SER	0	0.035	0.018	35.672	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	534	ASP	-1	-0.773	-0.867	37.794	8.206	8.206	0.000	0.000	0.000	0.000
145	A	535	ASP	-1	-0.857	-0.928	39.765	7.623	7.623	0.000	0.000	0.000	0.000
146	A	536	ALA	0	-0.020	0.002	37.816	-0.099	-0.099	0.000	0.000	0.000	0.000
147	A	537	LYS	1	0.841	0.936	37.724	-7.206	-7.206	0.000	0.000	0.000	0.000
148	A	538	VAL	0	-0.022	-0.011	32.216	0.133	0.133	0.000	0.000	0.000	0.000
149	A	539	LYS	1	0.856	0.917	35.616	-7.435	-7.435	0.000	0.000	0.000	0.000
150	A	540	LEU	0	-0.008	-0.004	33.543	0.246	0.246	0.000	0.000	0.000	0.000
151	A	541	TRP	0	0.059	0.011	37.412	-0.357	-0.357	0.000	0.000	0.000	0.000
152	A	542	SER	0	0.028	0.000	38.318	0.204	0.204	0.000	0.000	0.000	0.000
153	A	543	THR	0	0.048	0.017	39.067	-0.228	-0.228	0.000	0.000	0.000	0.000
154	A	544	ASN	0	-0.056	-0.016	41.829	-0.073	-0.073	0.000	0.000	0.000	0.000
155	A	545	LEU	0	-0.004	0.001	43.723	-0.172	-0.172	0.000	0.000	0.000	0.000
156	A	546	ASP	-1	-0.817	-0.899	45.242	6.516	6.516	0.000	0.000	0.000	0.000
157	A	547	ASN	0	-0.025	-0.004	46.198	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	548	SER	0	-0.061	-0.054	41.457	0.101	0.101	0.000	0.000	0.000	0.000
159	A	549	VAL	0	-0.069	-0.042	38.927	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	550	ALA	0	-0.030	-0.017	37.815	0.013	0.013	0.000	0.000	0.000	0.000
161	A	551	SER	0	-0.030	-0.021	38.271	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	552	ILE	0	-0.047	-0.018	32.330	0.058	0.058	0.000	0.000	0.000	0.000
163	A	553	GLU	-1	-0.830	-0.916	36.401	7.629	7.629	0.000	0.000	0.000	0.000
164	A	554	ALA	0	-0.016	0.001	34.324	0.194	0.194	0.000	0.000	0.000	0.000
165	A	555	LYS	1	0.852	0.899	32.450	-9.565	-9.565	0.000	0.000	0.000	0.000
166	A	556	ALA	0	0.002	-0.003	35.204	-0.144	-0.144	0.000	0.000	0.000	0.000
167	A	557	ASN	0	-0.027	-0.028	36.047	0.064	0.064	0.000	0.000	0.000	0.000
168	A	558	VAL	0	0.002	0.005	32.014	0.300	0.300	0.000	0.000	0.000	0.000
169	A	559	CYS	0	-0.044	-0.013	31.298	-0.189	-0.189	0.000	0.000	0.000	0.000
170	A	560	CYS	0	-0.035	0.012	27.980	0.168	0.168	0.000	0.000	0.000	0.000
171	A	561	VAL	0	0.021	0.005	29.083	0.053	0.053	0.000	0.000	0.000	0.000
172	A	562	LYS	1	0.816	0.897	24.107	-11.267	-11.267	0.000	0.000	0.000	0.000
173	A	563	PHE	0	0.026	0.009	26.366	0.168	0.168	0.000	0.000	0.000	0.000
174	A	564	SER	0	0.015	0.004	21.528	0.327	0.327	0.000	0.000	0.000	0.000
175	A	565	PRO	0	-0.006	-0.003	19.683	-0.475	-0.475	0.000	0.000	0.000	0.000
176	A	566	SER	0	-0.005	-0.018	19.960	0.407	0.407	0.000	0.000	0.000	0.000
177	A	567	SER	0	0.018	-0.003	22.306	-0.256	-0.256	0.000	0.000	0.000	0.000
178	A	568	ARG	1	0.883	0.954	25.491	-9.138	-9.138	0.000	0.000	0.000	0.000
179	A	569	TYR	0	0.029	0.009	28.094	-0.319	-0.319	0.000	0.000	0.000	0.000
180	A	570	HIS	0	-0.015	0.014	22.860	-0.348	-0.348	0.000	0.000	0.000	0.000
181	A	571	LEU	0	0.016	0.014	26.359	0.048	0.048	0.000	0.000	0.000	0.000
182	A	572	ALA	0	-0.008	-0.002	23.777	0.125	0.125	0.000	0.000	0.000	0.000
183	A	573	PHE	0	-0.002	-0.009	25.897	-0.262	-0.262	0.000	0.000	0.000	0.000
184	A	574	GLY	0	0.020	0.015	27.399	0.302	0.302	0.000	0.000	0.000	0.000
185	A	575	CYS	0	-0.049	-0.021	28.224	-0.460	-0.460	0.000	0.000	0.000	0.000
186	A	576	ALA	0	0.032	-0.002	30.660	0.266	0.266	0.000	0.000	0.000	0.000
187	A	577	ASP	-1	-0.762	-0.877	30.791	9.914	9.914	0.000	0.000	0.000	0.000
188	A	578	HIS	0	-0.014	0.010	28.307	0.287	0.287	0.000	0.000	0.000	0.000
189	A	579	CYS	0	-0.093	-0.045	25.984	0.560	0.560	0.000	0.000	0.000	0.000
190	A	580	VAL	0	-0.004	0.001	22.764	-0.247	-0.247	0.000	0.000	0.000	0.000
191	A	581	HIS	0	-0.060	-0.037	24.767	0.274	0.274	0.000	0.000	0.000	0.000
192	A	582	TYR	0	0.036	0.007	22.308	0.267	0.267	0.000	0.000	0.000	0.000
193	A	583	TYR	0	0.044	0.019	25.676	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	584	ASP	-1	-0.759	-0.865	27.127	10.620	10.620	0.000	0.000	0.000	0.000
195	A	585	LEU	0	0.011	-0.012	28.830	-0.280	-0.280	0.000	0.000	0.000	0.000
196	A	586	ARG	1	0.785	0.895	28.799	-10.166	-10.166	0.000	0.000	0.000	0.000
197	A	587	ASN	0	-0.067	-0.048	32.904	-0.439	-0.439	0.000	0.000	0.000	0.000
198	A	588	THR	0	0.051	0.018	32.852	0.214	0.214	0.000	0.000	0.000	0.000
199	A	589	LYS	1	0.949	0.983	34.674	-7.788	-7.788	0.000	0.000	0.000	0.000
200	A	590	GLN	0	-0.033	-0.003	32.414	-0.364	-0.364	0.000	0.000	0.000	0.000
201	A	591	PRO	0	0.045	0.029	28.155	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	592	ILE	0	-0.048	-0.028	23.892	-0.084	-0.084	0.000	0.000	0.000	0.000
203	A	593	MET	0	-0.029	-0.018	21.380	0.404	0.404	0.000	0.000	0.000	0.000
204	A	594	VAL	0	-0.006	-0.005	24.705	-0.340	-0.340	0.000	0.000	0.000	0.000
205	A	595	PHE	0	-0.019	0.013	19.297	0.048	0.048	0.000	0.000	0.000	0.000
206	A	596	LYS	1	0.959	0.970	22.465	-11.516	-11.516	0.000	0.000	0.000	0.000
207	A	597	GLY	0	0.047	-0.004	22.033	0.658	0.658	0.000	0.000	0.000	0.000
208	A	598	HIS	0	-0.062	-0.015	22.112	0.510	0.510	0.000	0.000	0.000	0.000
209	A	599	ARG	1	0.841	0.902	24.683	-12.128	-12.128	0.000	0.000	0.000	0.000
210	A	600	LYS	1	0.788	0.897	28.002	-10.514	-10.514	0.000	0.000	0.000	0.000
211	A	601	ALA	0	0.058	0.026	28.772	0.298	0.298	0.000	0.000	0.000	0.000
212	A	602	VAL	0	-0.044	-0.014	25.230	0.143	0.143	0.000	0.000	0.000	0.000
213	A	603	SER	0	0.022	0.012	28.001	0.005	0.005	0.000	0.000	0.000	0.000
214	A	604	TYR	0	0.021	-0.005	25.384	-0.253	-0.253	0.000	0.000	0.000	0.000
215	A	605	ALA	0	0.029	-0.001	23.031	0.468	0.468	0.000	0.000	0.000	0.000
216	A	606	LYS	1	0.853	0.935	21.049	-12.225	-12.225	0.000	0.000	0.000	0.000
217	A	607	PHE	0	0.002	-0.004	19.192	0.553	0.553	0.000	0.000	0.000	0.000
218	A	608	VAL	0	-0.042	-0.014	13.363	-0.203	-0.203	0.000	0.000	0.000	0.000
219	A	609	SER	0	-0.005	-0.032	13.195	-0.129	-0.129	0.000	0.000	0.000	0.000
220	A	610	GLY	0	0.017	0.004	15.858	-0.636	-0.636	0.000	0.000	0.000	0.000
221	A	611	GLU	-1	-0.840	-0.916	13.339	18.053	18.053	0.000	0.000	0.000	0.000
222	A	612	GLU	-1	-0.836	-0.885	10.535	25.297	25.297	0.000	0.000	0.000	0.000
223	A	613	ILE	0	0.005	0.008	15.021	-0.879	-0.879	0.000	0.000	0.000	0.000
224	A	614	VAL	0	0.005	0.009	16.659	0.910	0.910	0.000	0.000	0.000	0.000
225	A	615	SER	0	-0.018	-0.021	18.306	-0.660	-0.660	0.000	0.000	0.000	0.000
226	A	616	ALA	0	0.018	0.001	20.920	0.639	0.639	0.000	0.000	0.000	0.000
227	A	617	SER	0	-0.006	-0.024	23.712	-0.537	-0.537	0.000	0.000	0.000	0.000
228	A	618	THR	0	0.033	0.052	26.338	0.287	0.287	0.000	0.000	0.000	0.000
229	A	619	ASP	-1	-0.778	-0.859	24.359	12.572	12.572	0.000	0.000	0.000	0.000
230	A	620	SER	0	0.031	-0.013	25.227	0.315	0.315	0.000	0.000	0.000	0.000
231	A	621	GLN	0	-0.067	-0.040	19.787	1.298	1.298	0.000	0.000	0.000	0.000
232	A	622	LEU	0	0.030	0.037	18.291	-0.370	-0.370	0.000	0.000	0.000	0.000
233	A	623	LYS	1	0.793	0.880	17.071	-14.991	-14.991	0.000	0.000	0.000	0.000
234	A	624	LEU	0	0.031	0.025	10.936	-0.371	-0.371	0.000	0.000	0.000	0.000
235	A	625	TRP	0	-0.015	-0.031	15.144	0.559	0.559	0.000	0.000	0.000	0.000
236	A	626	ASN	0	-0.021	-0.028	12.799	0.266	0.266	0.000	0.000	0.000	0.000
237	A	627	VAL	0	0.013	0.015	14.932	-0.662	-0.662	0.000	0.000	0.000	0.000
238	A	628	GLY	0	0.039	0.032	16.518	-0.884	-0.884	0.000	0.000	0.000	0.000
239	A	629	LYS	1	0.912	0.947	12.401	-21.932	-21.932	0.000	0.000	0.000	0.000
240	A	630	PRO	0	0.047	0.019	17.420	0.129	0.129	0.000	0.000	0.000	0.000
241	A	631	TYR	0	-0.031	-0.020	18.401	-0.657	-0.657	0.000	0.000	0.000	0.000
242	A	632	CYS	0	-0.033	-0.003	16.204	0.453	0.453	0.000	0.000	0.000	0.000
243	A	633	LEU	0	-0.015	-0.007	10.042	0.410	0.410	0.000	0.000	0.000	0.000
244	A	634	ARG	1	0.903	0.969	6.606	-32.411	-32.411	0.000	0.000	0.000	0.000
245	A	635	SER	0	-0.013	-0.010	12.731	-2.124	-2.124	0.000	0.000	0.000	0.000
246	A	636	PHE	0	-0.034	0.007	12.136	0.963	0.963	0.000	0.000	0.000	0.000
247	A	637	LYS	1	0.894	0.933	16.573	-16.690	-16.690	0.000	0.000	0.000	0.000
248	A	638	GLY	0	0.064	0.038	18.917	0.745	0.745	0.000	0.000	0.000	0.000
249	A	639	HIS	0	0.025	0.044	21.086	-0.262	-0.262	0.000	0.000	0.000	0.000
250	A	640	ILE	0	-0.011	-0.008	24.126	0.058	0.058	0.000	0.000	0.000	0.000
251	A	641	ASN	0	-0.092	-0.075	26.405	0.104	0.104	0.000	0.000	0.000	0.000
252	A	642	GLU	-1	-0.799	-0.872	28.244	10.963	10.963	0.000	0.000	0.000	0.000
253	A	643	LYS	1	0.889	0.943	30.672	-8.536	-8.536	0.000	0.000	0.000	0.000
254	A	644	ASN	0	-0.029	-0.026	32.281	-0.266	-0.266	0.000	0.000	0.000	0.000
255	A	645	PHE	0	0.016	0.003	30.889	0.336	0.336	0.000	0.000	0.000	0.000
256	A	646	VAL	0	0.003	-0.003	26.777	-0.251	-0.251	0.000	0.000	0.000	0.000
257	A	647	GLY	0	0.062	0.050	27.569	0.107	0.107	0.000	0.000	0.000	0.000
258	A	648	LEU	0	-0.041	-0.033	20.335	0.361	0.361	0.000	0.000	0.000	0.000
259	A	649	ALA	0	0.017	0.014	22.151	-0.285	-0.285	0.000	0.000	0.000	0.000
260	A	650	SER	0	-0.057	-0.051	16.213	0.711	0.711	0.000	0.000	0.000	0.000
261	A	651	ASN	0	0.086	0.048	16.752	-1.327	-1.327	0.000	0.000	0.000	0.000
262	A	652	GLY	0	0.051	0.040	14.408	0.557	0.557	0.000	0.000	0.000	0.000
263	A	653	ASP	-1	-0.821	-0.924	8.944	28.349	28.349	0.000	0.000	0.000	0.000
264	A	654	TYR	0	-0.064	-0.038	11.714	1.119	1.119	0.000	0.000	0.000	0.000
265	A	655	ILE	0	-0.021	0.000	14.085	-0.811	-0.811	0.000	0.000	0.000	0.000
266	A	656	ALA	0	0.046	0.025	17.030	0.250	0.250	0.000	0.000	0.000	0.000
267	A	657	CYS	0	-0.049	-0.021	20.497	-0.062	-0.062	0.000	0.000	0.000	0.000
268	A	658	GLY	0	0.068	0.044	23.526	0.024	0.024	0.000	0.000	0.000	0.000
269	A	659	SER	0	-0.026	-0.032	26.046	0.496	0.496	0.000	0.000	0.000	0.000
270	A	660	GLU	-1	-0.767	-0.874	28.184	9.772	9.772	0.000	0.000	0.000	0.000
271	A	661	ASN	0	0.047	0.020	27.827	-0.210	-0.210	0.000	0.000	0.000	0.000
272	A	662	ASN	0	0.018	0.015	31.808	0.164	0.164	0.000	0.000	0.000	0.000
273	A	663	SER	0	-0.009	0.008	27.788	-0.098	-0.098	0.000	0.000	0.000	0.000
274	A	664	LEU	0	0.029	0.021	24.126	0.008	0.008	0.000	0.000	0.000	0.000
275	A	665	TYR	0	-0.046	-0.025	21.502	-0.138	-0.138	0.000	0.000	0.000	0.000
276	A	666	LEU	0	0.036	0.025	17.226	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	667	TYR	0	-0.013	-0.028	15.076	0.324	0.324	0.000	0.000	0.000	0.000
278	A	668	TYR	0	0.082	0.043	6.025	1.145	1.145	0.000	0.000	0.000	0.000
279	A	669	LYS	1	0.841	0.913	8.252	-25.376	-25.376	0.000	0.000	0.000	0.000
280	A	670	GLY	0	0.024	0.013	7.001	0.668	0.668	0.000	0.000	0.000	0.000
281	A	671	LEU	0	-0.023	-0.023	7.282	2.745	2.745	0.000	0.000	0.000	0.000
282	A	672	SER	0	-0.047	-0.039	9.797	-1.394	-1.394	0.000	0.000	0.000	0.000
283	A	673	LYS	1	0.937	0.963	13.062	-20.553	-20.553	0.000	0.000	0.000	0.000
284	A	674	THR	0	0.014	0.003	14.963	0.591	0.591	0.000	0.000	0.000	0.000
285	A	675	LEU	0	-0.029	-0.001	13.726	0.273	0.273	0.000	0.000	0.000	0.000
286	A	676	LEU	0	0.006	0.008	16.799	-0.425	-0.425	0.000	0.000	0.000	0.000
287	A	677	THR	0	-0.009	-0.022	20.504	0.263	0.263	0.000	0.000	0.000	0.000
288	A	678	PHE	0	0.022	0.017	23.844	-0.136	-0.136	0.000	0.000	0.000	0.000
289	A	679	LYS	1	0.827	0.906	26.880	-9.775	-9.775	0.000	0.000	0.000	0.000
290	A	680	PHE	0	0.010	0.008	29.371	-0.107	-0.107	0.000	0.000	0.000	0.000
291	A	681	ASP	-1	-0.834	-0.899	32.642	8.712	8.712	0.000	0.000	0.000	0.000
292	A	682	THR	0	-0.051	-0.049	36.195	0.073	0.073	0.000	0.000	0.000	0.000
293	A	683	VAL	0	0.035	0.032	39.067	-0.077	-0.077	0.000	0.000	0.000	0.000
294	A	697	ASN	0	-0.026	-0.028	36.620	0.053	0.053	0.000	0.000	0.000	0.000
295	A	698	GLU	-1	-0.780	-0.835	36.852	8.067	8.067	0.000	0.000	0.000	0.000
296	A	699	PHE	0	-0.065	-0.048	32.372	0.207	0.207	0.000	0.000	0.000	0.000
297	A	700	VAL	0	-0.018	0.017	28.204	-0.181	-0.181	0.000	0.000	0.000	0.000
298	A	701	SER	0	-0.052	-0.061	30.476	0.204	0.204	0.000	0.000	0.000	0.000
299	A	702	ALA	0	-0.006	0.004	29.436	0.038	0.038	0.000	0.000	0.000	0.000
300	A	703	VAL	0	0.002	-0.015	24.356	0.011	0.011	0.000	0.000	0.000	0.000
301	A	704	CYS	0	-0.082	-0.025	25.211	0.217	0.217	0.000	0.000	0.000	0.000
302	A	705	TRP	0	0.006	-0.005	17.982	0.046	0.046	0.000	0.000	0.000	0.000
303	A	706	ARG	1	0.822	0.909	23.860	-10.033	-10.033	0.000	0.000	0.000	0.000
304	A	707	ALA	0	-0.040	-0.019	22.343	0.240	0.240	0.000	0.000	0.000	0.000
305	A	708	LEU	0	0.020	-0.001	23.349	-0.126	-0.126	0.000	0.000	0.000	0.000
306	A	709	PRO	0	-0.052	-0.035	23.382	0.478	0.478	0.000	0.000	0.000	0.000
307	A	710	ASP	-1	-0.962	-0.972	22.227	12.077	12.077	0.000	0.000	0.000	0.000
308	A	711	GLY	0	0.065	0.035	21.940	-0.415	-0.415	0.000	0.000	0.000	0.000
309	A	712	GLU	-1	-0.819	-0.879	17.603	16.447	16.447	0.000	0.000	0.000	0.000
310	A	713	SER	0	0.010	0.006	19.121	-0.482	-0.482	0.000	0.000	0.000	0.000
311	A	714	ASN	0	-0.042	-0.027	19.310	0.941	0.941	0.000	0.000	0.000	0.000
312	A	715	VAL	0	0.021	0.009	21.443	-0.312	-0.312	0.000	0.000	0.000	0.000
313	A	716	LEU	0	-0.020	0.005	22.018	0.187	0.187	0.000	0.000	0.000	0.000
314	A	717	ILE	0	0.024	0.024	25.529	-0.331	-0.331	0.000	0.000	0.000	0.000
315	A	718	ALA	0	-0.012	-0.007	27.414	0.316	0.316	0.000	0.000	0.000	0.000
316	A	719	ALA	0	0.037	0.016	29.383	-0.314	-0.314	0.000	0.000	0.000	0.000
317	A	720	ASN	0	0.003	-0.009	31.904	0.135	0.135	0.000	0.000	0.000	0.000
318	A	721	SER	0	-0.007	-0.039	34.340	-0.102	-0.102	0.000	0.000	0.000	0.000
319	A	722	GLN	0	0.021	0.009	37.232	-0.106	-0.106	0.000	0.000	0.000	0.000
320	A	723	GLY	0	0.027	0.025	38.158	-0.209	-0.209	0.000	0.000	0.000	0.000
321	A	724	THR	0	-0.034	-0.007	36.028	-0.091	-0.091	0.000	0.000	0.000	0.000
322	A	725	ILE	0	-0.011	-0.023	33.443	0.276	0.276	0.000	0.000	0.000	0.000
323	A	726	LYS	1	0.825	0.902	31.713	-9.022	-9.022	0.000	0.000	0.000	0.000
324	A	727	VAL	0	0.040	0.033	29.834	0.323	0.323	0.000	0.000	0.000	0.000
325	A	728	LEU	0	-0.051	-0.030	26.543	-0.141	-0.141	0.000	0.000	0.000	0.000
326	A	729	GLU	-1	-0.784	-0.867	25.541	11.151	11.151	0.000	0.000	0.000	0.000
327	A	730	LEU	0	-0.038	-0.022	19.487	0.081	0.081	0.000	0.000	0.000	0.000
328	A	731	VAL	0	0.033	0.007	19.905	0.339	0.339	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:391:GLU)