FMO DATABASE

FMODB ID: 39R4L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5278799.608459
FMO2-HF: Nuclear repulsion	5147906.656991
FMO2-HF: Total energy	-130892.951468
FMO2-MP2: Total energy	-131270.713377

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.
-63.873	-60.82	0.071	-1.168	-1.956	0.005

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 : -0.896 / q_NPA : -0.966

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	0.023	0.011	3.806	-11.456	-9.271	0.019	-0.963	-1.241	0.005
4	A	394	GLU	-1	-0.799	-0.901	3.213	24.844	25.392	0.053	-0.140	-0.461	0.000
5	A	395	CYS	0	-0.059	-0.013	4.391	-7.444	-7.124	-0.001	-0.065	-0.254	0.000
6	A	396	LEU	0	0.006	-0.004	5.810	-4.888	-4.888	0.000	0.000	0.000	0.000
7	A	397	SER	0	-0.005	0.000	7.887	-3.933	-3.933	0.000	0.000	0.000	0.000
8	A	398	LYS	1	0.834	0.904	7.940	-29.374	-29.374	0.000	0.000	0.000	0.000
9	A	399	PHE	0	-0.048	-0.001	9.912	-2.138	-2.138	0.000	0.000	0.000	0.000
10	A	400	THR	0	0.004	0.000	11.707	-1.686	-1.686	0.000	0.000	0.000	0.000
11	A	401	ARG	1	0.811	0.919	13.254	-18.949	-18.949	0.000	0.000	0.000	0.000
12	A	402	TYR	0	-0.055	-0.034	14.891	-0.727	-0.727	0.000	0.000	0.000	0.000
13	A	403	ASN	0	-0.021	-0.018	17.995	0.808	0.808	0.000	0.000	0.000	0.000
14	A	404	SER	0	-0.025	-0.012	20.681	-0.563	-0.563	0.000	0.000	0.000	0.000
15	A	405	VAL	0	0.004	0.002	23.232	0.378	0.378	0.000	0.000	0.000	0.000
16	A	406	ARG	1	0.971	0.995	25.808	-10.066	-10.066	0.000	0.000	0.000	0.000
17	A	407	PRO	0	-0.036	-0.032	29.015	0.089	0.089	0.000	0.000	0.000	0.000
18	A	408	LEU	0	-0.001	0.002	29.393	-0.170	-0.170	0.000	0.000	0.000	0.000
19	A	409	ALA	0	0.060	0.036	32.971	-0.254	-0.254	0.000	0.000	0.000	0.000
20	A	410	THR	0	-0.058	-0.047	34.554	0.311	0.311	0.000	0.000	0.000	0.000
21	A	411	LEU	0	0.073	0.046	35.743	-0.194	-0.194	0.000	0.000	0.000	0.000
22	A	412	SER	0	-0.008	0.027	38.506	0.142	0.142	0.000	0.000	0.000	0.000
23	A	413	TYR	0	-0.068	-0.052	38.946	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	414	ALA	0	0.001	0.005	40.846	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	415	SER	0	-0.067	-0.053	43.748	-0.117	-0.117	0.000	0.000	0.000	0.000
26	A	416	ASP	-1	-0.755	-0.880	44.495	6.678	6.678	0.000	0.000	0.000	0.000
27	A	417	LEU	0	-0.012	-0.007	45.889	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	418	TYR	0	-0.015	-0.012	49.320	0.032	0.032	0.000	0.000	0.000	0.000
29	A	419	ASN	0	-0.076	-0.044	48.279	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	420	GLY	0	-0.028	0.000	47.963	0.054	0.054	0.000	0.000	0.000	0.000
31	A	421	SER	0	-0.044	-0.029	42.532	0.167	0.167	0.000	0.000	0.000	0.000
32	A	422	SER	0	0.057	0.014	42.063	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	423	ILE	0	-0.001	0.005	36.517	0.153	0.153	0.000	0.000	0.000	0.000
34	A	424	VAL	0	0.013	0.018	34.149	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	425	SER	0	-0.062	-0.043	34.283	0.246	0.246	0.000	0.000	0.000	0.000
36	A	426	SER	0	0.010	-0.001	32.039	0.320	0.320	0.000	0.000	0.000	0.000
37	A	427	ILE	0	-0.020	-0.018	30.180	-0.285	-0.285	0.000	0.000	0.000	0.000
38	A	428	GLU	-1	-0.926	-0.966	28.619	10.950	10.950	0.000	0.000	0.000	0.000
39	A	429	PHE	0	0.024	0.003	28.447	-0.286	-0.286	0.000	0.000	0.000	0.000
40	A	430	ASP	-1	-0.758	-0.883	30.965	8.972	8.972	0.000	0.000	0.000	0.000
41	A	431	ARG	1	0.801	0.883	30.358	-8.643	-8.643	0.000	0.000	0.000	0.000
42	A	432	ASP	-1	-0.839	-0.937	29.670	9.266	9.266	0.000	0.000	0.000	0.000
43	A	433	CYS	0	-0.092	-0.028	28.006	0.281	0.281	0.000	0.000	0.000	0.000
44	A	434	ASP	-1	-0.785	-0.873	30.774	8.694	8.694	0.000	0.000	0.000	0.000
45	A	435	TYR	0	0.012	-0.002	34.263	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	436	PHE	0	-0.026	-0.005	32.310	0.301	0.301	0.000	0.000	0.000	0.000
47	A	437	ALA	0	-0.021	-0.003	34.046	-0.305	-0.305	0.000	0.000	0.000	0.000
48	A	438	ILE	0	0.007	-0.006	34.443	0.291	0.291	0.000	0.000	0.000	0.000
49	A	439	ALA	0	0.021	0.010	36.339	-0.283	-0.283	0.000	0.000	0.000	0.000
50	A	440	GLY	0	0.075	0.031	36.986	0.266	0.266	0.000	0.000	0.000	0.000
51	A	441	VAL	0	-0.061	-0.035	39.213	-0.187	-0.187	0.000	0.000	0.000	0.000
52	A	442	THR	0	0.021	0.007	42.158	-0.189	-0.189	0.000	0.000	0.000	0.000
53	A	443	LYS	1	0.880	0.963	43.516	-6.745	-6.745	0.000	0.000	0.000	0.000
54	A	444	LYS	1	0.872	0.949	43.590	-6.716	-6.716	0.000	0.000	0.000	0.000
55	A	445	ILE	0	0.035	0.022	39.027	0.214	0.214	0.000	0.000	0.000	0.000
56	A	446	LYS	1	0.849	0.934	40.117	-7.296	-7.296	0.000	0.000	0.000	0.000
57	A	447	VAL	0	0.022	0.012	38.323	0.279	0.279	0.000	0.000	0.000	0.000
58	A	448	TYR	0	0.033	0.005	37.278	-0.214	-0.214	0.000	0.000	0.000	0.000
59	A	449	GLU	-1	-0.832	-0.916	37.309	7.721	7.721	0.000	0.000	0.000	0.000
60	A	450	TYR	0	-0.041	-0.048	29.702	0.091	0.091	0.000	0.000	0.000	0.000
61	A	451	ASP	-1	-0.850	-0.946	34.669	8.741	8.741	0.000	0.000	0.000	0.000
62	A	452	THR	0	-0.025	-0.009	36.545	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	453	VAL	0	-0.048	-0.018	36.027	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	454	ILE	0	-0.101	-0.044	32.793	0.003	0.003	0.000	0.000	0.000	0.000
65	A	455	GLN	0	-0.049	-0.022	36.155	0.231	0.231	0.000	0.000	0.000	0.000
66	A	456	ASP	-1	-0.874	-0.917	39.446	6.892	6.892	0.000	0.000	0.000	0.000
67	A	457	ALA	0	-0.010	-0.021	40.664	0.178	0.178	0.000	0.000	0.000	0.000
68	A	458	VAL	0	-0.100	-0.066	42.731	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	459	ASP	-1	-0.834	-0.920	46.048	6.419	6.419	0.000	0.000	0.000	0.000
70	A	460	ILE	0	-0.079	-0.028	44.127	0.039	0.039	0.000	0.000	0.000	0.000
71	A	461	HIS	0	0.018	0.017	39.577	0.067	0.067	0.000	0.000	0.000	0.000
72	A	462	TYR	0	-0.084	-0.042	43.291	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	463	PRO	0	-0.085	-0.050	42.201	0.076	0.076	0.000	0.000	0.000	0.000
74	A	464	GLU	-1	-0.905	-0.935	41.924	6.872	6.872	0.000	0.000	0.000	0.000
75	A	465	ASN	0	0.008	-0.011	43.170	-0.286	-0.286	0.000	0.000	0.000	0.000
76	A	466	GLU	-1	-0.873	-0.944	43.476	6.815	6.815	0.000	0.000	0.000	0.000
77	A	467	MET	0	-0.032	0.010	41.558	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	468	THR	0	-0.016	-0.005	45.093	0.101	0.101	0.000	0.000	0.000	0.000
79	A	469	CYS	0	-0.018	-0.011	43.881	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	470	ASN	0	-0.031	-0.022	46.531	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	471	SER	0	-0.064	-0.057	45.664	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	472	LYS	1	0.900	0.963	41.931	-7.126	-7.126	0.000	0.000	0.000	0.000
83	A	473	ILE	0	0.059	0.035	38.225	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	474	SER	0	-0.098	-0.066	36.446	0.137	0.137	0.000	0.000	0.000	0.000
85	A	475	CYS	0	-0.020	0.004	32.621	0.406	0.406	0.000	0.000	0.000	0.000
86	A	476	ILE	0	0.001	0.002	33.622	-0.332	-0.332	0.000	0.000	0.000	0.000
87	A	477	SER	0	0.014	0.012	30.944	0.285	0.285	0.000	0.000	0.000	0.000
88	A	478	TRP	0	0.082	0.043	32.167	-0.415	-0.415	0.000	0.000	0.000	0.000
89	A	479	SER	0	-0.023	0.002	32.088	0.279	0.279	0.000	0.000	0.000	0.000
90	A	480	SER	0	0.031	0.008	29.454	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	481	TYR	0	0.020	0.008	31.415	0.051	0.051	0.000	0.000	0.000	0.000
92	A	482	HIS	0	-0.003	0.003	34.404	-0.167	-0.167	0.000	0.000	0.000	0.000
93	A	483	LYS	1	0.820	0.909	35.788	-8.342	-8.342	0.000	0.000	0.000	0.000
94	A	484	ASN	0	0.074	0.023	37.034	0.151	0.151	0.000	0.000	0.000	0.000
95	A	485	LEU	0	-0.085	-0.007	37.811	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	486	LEU	0	0.022	0.015	35.989	0.268	0.268	0.000	0.000	0.000	0.000
97	A	487	ALA	0	-0.015	0.006	36.490	-0.251	-0.251	0.000	0.000	0.000	0.000
98	A	488	SER	0	0.037	0.020	37.041	0.152	0.152	0.000	0.000	0.000	0.000
99	A	489	SER	0	0.029	0.012	37.040	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	490	ASP	-1	-0.780	-0.896	39.272	7.216	7.216	0.000	0.000	0.000	0.000
101	A	491	TYR	0	-0.031	-0.066	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	492	GLU	-1	-0.868	-0.914	43.273	6.454	6.454	0.000	0.000	0.000	0.000
103	A	493	GLY	0	-0.026	0.006	42.824	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	494	THR	0	-0.050	-0.024	43.355	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	495	VAL	0	0.004	-0.004	39.237	0.194	0.194	0.000	0.000	0.000	0.000
106	A	496	ILE	0	-0.031	-0.010	41.580	-0.191	-0.191	0.000	0.000	0.000	0.000
107	A	497	LEU	0	-0.046	-0.015	39.554	0.239	0.239	0.000	0.000	0.000	0.000
108	A	498	TRP	0	-0.001	-0.044	41.055	-0.354	-0.354	0.000	0.000	0.000	0.000
109	A	499	ASP	-1	-0.835	-0.912	41.765	7.145	7.145	0.000	0.000	0.000	0.000
110	A	500	GLY	0	-0.008	-0.024	40.698	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	501	PHE	0	0.004	0.001	38.908	0.008	0.008	0.000	0.000	0.000	0.000
112	A	502	THR	0	0.004	-0.002	44.271	-0.113	-0.113	0.000	0.000	0.000	0.000
113	A	503	GLY	0	-0.006	0.004	45.853	-0.129	-0.129	0.000	0.000	0.000	0.000
114	A	504	GLN	0	-0.025	-0.007	46.984	0.023	0.023	0.000	0.000	0.000	0.000
115	A	505	ARG	1	0.904	0.959	46.257	-6.336	-6.336	0.000	0.000	0.000	0.000
116	A	506	SER	0	-0.001	0.007	44.099	-0.118	-0.118	0.000	0.000	0.000	0.000
117	A	507	LYS	1	0.877	0.941	44.177	-6.705	-6.705	0.000	0.000	0.000	0.000
118	A	508	VAL	0	0.021	0.006	45.318	0.106	0.106	0.000	0.000	0.000	0.000
119	A	509	TYR	0	-0.028	-0.006	41.594	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	510	GLN	0	-0.005	-0.013	44.950	0.001	0.001	0.000	0.000	0.000	0.000
121	A	511	GLU	-1	-0.769	-0.884	44.438	6.881	6.881	0.000	0.000	0.000	0.000
122	A	512	HIS	0	-0.090	-0.064	39.157	0.087	0.087	0.000	0.000	0.000	0.000
123	A	513	GLU	-1	-0.916	-0.944	44.022	6.603	6.603	0.000	0.000	0.000	0.000
124	A	514	LYS	1	0.910	0.949	43.058	-7.168	-7.168	0.000	0.000	0.000	0.000
125	A	515	ARG	1	0.970	1.002	39.878	-7.616	-7.616	0.000	0.000	0.000	0.000
126	A	516	CYS	0	-0.028	0.038	38.510	0.192	0.192	0.000	0.000	0.000	0.000
127	A	517	TRP	0	-0.063	-0.018	34.604	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	518	SER	0	-0.024	-0.008	31.575	0.306	0.306	0.000	0.000	0.000	0.000
129	A	519	VAL	0	0.063	0.012	33.411	-0.202	-0.202	0.000	0.000	0.000	0.000
130	A	520	ASP	-1	-0.825	-0.917	28.517	10.873	10.873	0.000	0.000	0.000	0.000
131	A	521	PHE	0	0.054	0.015	31.590	-0.281	-0.281	0.000	0.000	0.000	0.000
132	A	522	ASN	0	-0.036	-0.028	30.200	0.587	0.587	0.000	0.000	0.000	0.000
133	A	523	LEU	0	0.028	0.014	24.715	-0.119	-0.119	0.000	0.000	0.000	0.000
134	A	524	MET	0	-0.051	-0.023	26.258	0.164	0.164	0.000	0.000	0.000	0.000
135	A	525	ASP	-1	-0.835	-0.935	29.735	8.355	8.355	0.000	0.000	0.000	0.000
136	A	526	PRO	0	-0.004	0.011	33.430	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	527	LYS	1	0.850	0.922	35.762	-7.418	-7.418	0.000	0.000	0.000	0.000
138	A	528	LEU	0	-0.001	0.024	34.441	-0.148	-0.148	0.000	0.000	0.000	0.000
139	A	529	LEU	0	0.016	0.019	34.113	0.216	0.216	0.000	0.000	0.000	0.000
140	A	530	ALA	0	-0.021	-0.004	32.551	-0.161	-0.161	0.000	0.000	0.000	0.000
141	A	531	SER	0	0.032	0.017	34.581	0.052	0.052	0.000	0.000	0.000	0.000
142	A	532	GLY	0	-0.008	-0.002	34.646	0.008	0.008	0.000	0.000	0.000	0.000
143	A	533	SER	0	-0.007	-0.013	35.636	-0.071	-0.071	0.000	0.000	0.000	0.000
144	A	534	ASP	-1	-0.841	-0.935	37.907	8.262	8.262	0.000	0.000	0.000	0.000
145	A	535	ASP	-1	-0.863	-0.921	39.674	7.586	7.586	0.000	0.000	0.000	0.000
146	A	536	ALA	0	-0.001	0.004	37.677	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	537	LYS	1	0.943	0.987	37.998	-7.200	-7.200	0.000	0.000	0.000	0.000
148	A	538	VAL	0	-0.025	-0.018	32.664	0.114	0.114	0.000	0.000	0.000	0.000
149	A	539	LYS	1	0.865	0.950	35.939	-7.386	-7.386	0.000	0.000	0.000	0.000
150	A	540	LEU	0	-0.015	-0.016	33.900	0.225	0.225	0.000	0.000	0.000	0.000
151	A	541	TRP	0	0.047	0.007	37.565	-0.343	-0.343	0.000	0.000	0.000	0.000
152	A	542	SER	0	0.044	0.002	38.478	0.193	0.193	0.000	0.000	0.000	0.000
153	A	543	THR	0	0.041	0.013	39.270	-0.239	-0.239	0.000	0.000	0.000	0.000
154	A	544	ASN	0	-0.075	-0.027	42.040	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	545	LEU	0	-0.018	-0.016	43.625	-0.160	-0.160	0.000	0.000	0.000	0.000
156	A	546	ASP	-1	-0.842	-0.928	45.420	6.386	6.386	0.000	0.000	0.000	0.000
157	A	547	ASN	0	-0.038	-0.019	46.479	0.004	0.004	0.000	0.000	0.000	0.000
158	A	548	SER	0	-0.086	-0.044	41.505	0.111	0.111	0.000	0.000	0.000	0.000
159	A	549	VAL	0	-0.036	-0.023	39.324	-0.105	-0.105	0.000	0.000	0.000	0.000
160	A	550	ALA	0	-0.010	-0.013	38.179	0.005	0.005	0.000	0.000	0.000	0.000
161	A	551	SER	0	-0.026	-0.014	38.421	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	552	ILE	0	-0.042	-0.014	32.528	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	553	GLU	-1	-0.856	-0.935	36.641	7.642	7.642	0.000	0.000	0.000	0.000
164	A	554	ALA	0	-0.049	-0.009	34.335	0.180	0.180	0.000	0.000	0.000	0.000
165	A	555	LYS	1	0.914	0.941	32.514	-9.524	-9.524	0.000	0.000	0.000	0.000
166	A	556	ALA	0	-0.008	-0.018	35.261	-0.149	-0.149	0.000	0.000	0.000	0.000
167	A	557	ASN	0	0.037	0.024	36.325	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	558	VAL	0	-0.001	0.014	32.311	0.329	0.329	0.000	0.000	0.000	0.000
169	A	559	CYS	0	-0.061	-0.028	31.200	-0.231	-0.231	0.000	0.000	0.000	0.000
170	A	560	CYS	0	-0.034	0.007	28.325	0.160	0.160	0.000	0.000	0.000	0.000
171	A	561	VAL	0	0.012	0.011	29.266	0.121	0.121	0.000	0.000	0.000	0.000
172	A	562	LYS	1	0.889	0.952	24.553	-11.498	-11.498	0.000	0.000	0.000	0.000
173	A	563	PHE	0	0.011	0.012	26.435	0.161	0.161	0.000	0.000	0.000	0.000
174	A	564	SER	0	0.005	0.007	21.942	0.401	0.401	0.000	0.000	0.000	0.000
175	A	565	PRO	0	0.015	-0.006	19.981	-0.437	-0.437	0.000	0.000	0.000	0.000
176	A	566	SER	0	-0.015	-0.013	20.047	0.277	0.277	0.000	0.000	0.000	0.000
177	A	567	SER	0	-0.006	-0.030	22.463	-0.265	-0.265	0.000	0.000	0.000	0.000
178	A	568	ARG	1	0.879	0.969	25.522	-9.068	-9.068	0.000	0.000	0.000	0.000
179	A	569	TYR	0	-0.006	-0.018	28.116	-0.297	-0.297	0.000	0.000	0.000	0.000
180	A	570	HIS	0	0.115	0.143	24.433	0.092	0.092	0.000	0.000	0.000	0.000
181	A	571	LEU	0	0.010	0.017	26.536	0.005	0.005	0.000	0.000	0.000	0.000
182	A	572	ALA	0	-0.012	-0.003	23.856	0.094	0.094	0.000	0.000	0.000	0.000
183	A	573	PHE	0	-0.011	-0.011	25.981	-0.221	-0.221	0.000	0.000	0.000	0.000
184	A	574	GLY	0	0.014	0.007	27.686	0.256	0.256	0.000	0.000	0.000	0.000
185	A	575	CYS	0	-0.017	0.009	28.340	-0.468	-0.468	0.000	0.000	0.000	0.000
186	A	576	ALA	0	0.025	-0.012	30.687	0.246	0.246	0.000	0.000	0.000	0.000
187	A	577	ASP	-1	-0.806	-0.902	30.738	9.947	9.947	0.000	0.000	0.000	0.000
188	A	578	HIS	0	-0.029	-0.012	28.455	0.199	0.199	0.000	0.000	0.000	0.000
189	A	579	CYS	0	-0.092	-0.040	26.313	0.558	0.558	0.000	0.000	0.000	0.000
190	A	580	VAL	0	0.019	0.010	22.820	-0.280	-0.280	0.000	0.000	0.000	0.000
191	A	581	HIS	0	-0.055	-0.028	25.264	0.178	0.178	0.000	0.000	0.000	0.000
192	A	582	TYR	0	-0.037	-0.089	22.459	0.160	0.160	0.000	0.000	0.000	0.000
193	A	583	TYR	0	0.037	-0.005	25.549	-0.228	-0.228	0.000	0.000	0.000	0.000
194	A	584	ASP	-1	-0.796	-0.920	27.267	11.097	11.097	0.000	0.000	0.000	0.000
195	A	585	LEU	0	-0.044	-0.013	29.273	-0.298	-0.298	0.000	0.000	0.000	0.000
196	A	586	ARG	1	0.888	0.961	28.218	-10.342	-10.342	0.000	0.000	0.000	0.000
197	A	587	ASN	0	0.014	-0.002	32.978	-0.419	-0.419	0.000	0.000	0.000	0.000
198	A	588	THR	0	0.052	0.023	32.859	0.219	0.219	0.000	0.000	0.000	0.000
199	A	589	LYS	1	0.925	0.966	34.762	-7.825	-7.825	0.000	0.000	0.000	0.000
200	A	590	GLN	0	-0.083	-0.037	31.401	-0.308	-0.308	0.000	0.000	0.000	0.000
201	A	591	PRO	0	0.015	0.019	28.664	0.013	0.013	0.000	0.000	0.000	0.000
202	A	592	ILE	0	-0.010	0.002	23.910	0.012	0.012	0.000	0.000	0.000	0.000
203	A	593	MET	0	-0.025	-0.016	22.039	0.378	0.378	0.000	0.000	0.000	0.000
204	A	594	VAL	0	-0.013	0.001	24.911	-0.206	-0.206	0.000	0.000	0.000	0.000
205	A	595	PHE	0	-0.030	-0.010	19.019	0.086	0.086	0.000	0.000	0.000	0.000
206	A	596	LYS	1	0.990	0.981	23.120	-11.409	-11.409	0.000	0.000	0.000	0.000
207	A	597	GLY	0	0.026	-0.016	22.106	0.702	0.702	0.000	0.000	0.000	0.000
208	A	598	HIS	0	-0.073	-0.023	22.381	0.368	0.368	0.000	0.000	0.000	0.000
209	A	599	ARG	1	0.944	0.978	24.613	-12.114	-12.114	0.000	0.000	0.000	0.000
210	A	600	LYS	1	0.930	0.975	27.989	-10.415	-10.415	0.000	0.000	0.000	0.000
211	A	601	ALA	0	0.064	0.034	28.714	0.286	0.286	0.000	0.000	0.000	0.000
212	A	602	VAL	0	-0.028	-0.006	25.470	0.225	0.225	0.000	0.000	0.000	0.000
213	A	603	SER	0	0.028	0.012	27.873	-0.078	-0.078	0.000	0.000	0.000	0.000
214	A	604	TYR	0	0.027	-0.007	25.395	-0.233	-0.233	0.000	0.000	0.000	0.000
215	A	605	ALA	0	0.040	0.002	23.236	0.422	0.422	0.000	0.000	0.000	0.000
216	A	606	LYS	1	0.910	0.970	20.898	-12.106	-12.106	0.000	0.000	0.000	0.000
217	A	607	PHE	0	0.022	0.002	19.390	0.485	0.485	0.000	0.000	0.000	0.000
218	A	608	VAL	0	-0.042	-0.013	13.426	-0.265	-0.265	0.000	0.000	0.000	0.000
219	A	609	SER	0	0.032	0.016	13.960	0.139	0.139	0.000	0.000	0.000	0.000
220	A	610	GLY	0	0.021	0.010	16.474	-0.540	-0.540	0.000	0.000	0.000	0.000
221	A	611	GLU	-1	-0.892	-0.960	13.225	18.464	18.464	0.000	0.000	0.000	0.000
222	A	612	GLU	-1	-0.891	-0.930	10.458	26.541	26.541	0.000	0.000	0.000	0.000
223	A	613	ILE	0	0.004	0.010	14.991	-0.828	-0.828	0.000	0.000	0.000	0.000
224	A	614	VAL	0	0.006	0.011	16.910	0.919	0.919	0.000	0.000	0.000	0.000
225	A	615	SER	0	-0.005	0.010	18.581	-0.617	-0.617	0.000	0.000	0.000	0.000
226	A	616	ALA	0	0.022	0.000	21.129	0.583	0.583	0.000	0.000	0.000	0.000
227	A	617	SER	0	-0.018	-0.009	23.805	-0.502	-0.502	0.000	0.000	0.000	0.000
228	A	618	THR	0	0.012	0.031	26.229	0.294	0.294	0.000	0.000	0.000	0.000
229	A	619	ASP	-1	-0.851	-0.950	24.952	12.253	12.253	0.000	0.000	0.000	0.000
230	A	620	SER	0	0.015	-0.012	25.226	0.264	0.264	0.000	0.000	0.000	0.000
231	A	621	GLN	0	-0.078	-0.034	20.290	1.248	1.248	0.000	0.000	0.000	0.000
232	A	622	LEU	0	0.030	0.031	18.620	-0.369	-0.369	0.000	0.000	0.000	0.000
233	A	623	LYS	1	0.835	0.923	17.239	-14.656	-14.656	0.000	0.000	0.000	0.000
234	A	624	LEU	0	0.028	0.033	11.242	-0.566	-0.566	0.000	0.000	0.000	0.000
235	A	625	TRP	0	-0.037	-0.044	14.950	0.639	0.639	0.000	0.000	0.000	0.000
236	A	626	ASN	0	0.049	0.021	11.593	-0.531	-0.531	0.000	0.000	0.000	0.000
237	A	627	VAL	0	0.026	0.032	14.804	-0.696	-0.696	0.000	0.000	0.000	0.000
238	A	628	GLY	0	0.041	0.024	16.466	-0.858	-0.858	0.000	0.000	0.000	0.000
239	A	629	LYS	1	0.904	0.950	12.686	-21.918	-21.918	0.000	0.000	0.000	0.000
240	A	630	PRO	0	0.061	0.028	17.324	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	631	TYR	0	-0.047	-0.031	18.328	-0.705	-0.705	0.000	0.000	0.000	0.000
242	A	632	CYS	0	-0.072	-0.031	16.184	0.640	0.640	0.000	0.000	0.000	0.000
243	A	633	LEU	0	-0.001	-0.005	10.229	0.258	0.258	0.000	0.000	0.000	0.000
244	A	634	ARG	1	0.923	0.981	6.789	-31.345	-31.345	0.000	0.000	0.000	0.000
245	A	635	SER	0	-0.042	-0.023	13.103	-1.913	-1.913	0.000	0.000	0.000	0.000
246	A	636	PHE	0	-0.045	-0.005	12.764	0.781	0.781	0.000	0.000	0.000	0.000
247	A	637	LYS	1	0.892	0.934	16.825	-16.527	-16.527	0.000	0.000	0.000	0.000
248	A	638	GLY	0	0.056	0.027	19.031	0.697	0.697	0.000	0.000	0.000	0.000
249	A	639	HIS	0	0.005	0.030	21.238	-0.230	-0.230	0.000	0.000	0.000	0.000
250	A	640	ILE	0	-0.010	-0.004	24.300	0.040	0.040	0.000	0.000	0.000	0.000
251	A	641	ASN	0	-0.089	-0.062	26.550	0.091	0.091	0.000	0.000	0.000	0.000
252	A	642	GLU	-1	-0.845	-0.910	28.324	10.959	10.959	0.000	0.000	0.000	0.000
253	A	643	LYS	1	0.861	0.934	30.977	-8.464	-8.464	0.000	0.000	0.000	0.000
254	A	644	ASN	0	-0.033	-0.020	32.762	-0.115	-0.115	0.000	0.000	0.000	0.000
255	A	645	PHE	0	-0.004	-0.012	30.784	0.358	0.358	0.000	0.000	0.000	0.000
256	A	646	VAL	0	0.031	0.016	26.848	-0.219	-0.219	0.000	0.000	0.000	0.000
257	A	647	GLY	0	0.038	0.036	27.745	0.141	0.141	0.000	0.000	0.000	0.000
258	A	648	LEU	0	-0.047	-0.041	20.541	0.357	0.357	0.000	0.000	0.000	0.000
259	A	649	ALA	0	0.002	0.012	22.260	-0.332	-0.332	0.000	0.000	0.000	0.000
260	A	650	SER	0	-0.042	-0.030	16.831	0.692	0.692	0.000	0.000	0.000	0.000
261	A	651	ASN	0	0.105	0.068	17.225	-1.285	-1.285	0.000	0.000	0.000	0.000
262	A	652	GLY	0	0.017	0.012	14.843	0.555	0.555	0.000	0.000	0.000	0.000
263	A	653	ASP	-1	-0.835	-0.917	9.652	26.341	26.341	0.000	0.000	0.000	0.000
264	A	654	TYR	0	-0.070	-0.062	12.083	1.190	1.190	0.000	0.000	0.000	0.000
265	A	655	ILE	0	-0.029	-0.021	14.693	-0.809	-0.809	0.000	0.000	0.000	0.000
266	A	656	ALA	0	0.043	0.029	17.289	0.183	0.183	0.000	0.000	0.000	0.000
267	A	657	CYS	0	-0.032	-0.019	20.761	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	658	GLY	0	0.062	0.034	23.555	0.055	0.055	0.000	0.000	0.000	0.000
269	A	659	SER	0	-0.026	-0.048	26.138	0.430	0.430	0.000	0.000	0.000	0.000
270	A	660	GLU	-1	-0.734	-0.883	28.189	9.685	9.685	0.000	0.000	0.000	0.000
271	A	661	ASN	0	0.041	0.048	27.966	-0.243	-0.243	0.000	0.000	0.000	0.000
272	A	662	ASN	0	0.016	0.011	31.764	0.127	0.127	0.000	0.000	0.000	0.000
273	A	663	SER	0	-0.025	-0.016	27.937	-0.090	-0.090	0.000	0.000	0.000	0.000
274	A	664	LEU	0	0.004	0.001	24.024	0.001	0.001	0.000	0.000	0.000	0.000
275	A	665	TYR	0	-0.007	-0.009	21.510	-0.105	-0.105	0.000	0.000	0.000	0.000
276	A	666	LEU	0	0.041	0.028	17.319	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	667	TYR	0	-0.011	-0.027	15.091	0.428	0.428	0.000	0.000	0.000	0.000
278	A	668	TYR	0	0.105	0.059	6.190	0.971	0.971	0.000	0.000	0.000	0.000
279	A	669	LYS	1	0.868	0.919	8.320	-27.278	-27.278	0.000	0.000	0.000	0.000
280	A	670	GLY	0	0.008	-0.016	7.392	0.436	0.436	0.000	0.000	0.000	0.000
281	A	671	LEU	0	-0.034	-0.036	7.419	3.538	3.538	0.000	0.000	0.000	0.000
282	A	672	SER	0	-0.046	-0.030	10.005	-1.290	-1.290	0.000	0.000	0.000	0.000
283	A	673	LYS	1	0.934	0.960	13.168	-19.917	-19.917	0.000	0.000	0.000	0.000
284	A	674	THR	0	0.023	0.003	15.068	0.539	0.539	0.000	0.000	0.000	0.000
285	A	675	LEU	0	-0.027	0.007	13.967	0.326	0.326	0.000	0.000	0.000	0.000
286	A	676	LEU	0	-0.002	0.008	17.040	-0.387	-0.387	0.000	0.000	0.000	0.000
287	A	677	THR	0	-0.026	-0.029	20.676	0.179	0.179	0.000	0.000	0.000	0.000
288	A	678	PHE	0	0.016	0.021	24.021	-0.152	-0.152	0.000	0.000	0.000	0.000
289	A	679	LYS	1	0.897	0.954	27.066	-9.614	-9.614	0.000	0.000	0.000	0.000
290	A	680	PHE	0	-0.012	-0.010	29.581	-0.115	-0.115	0.000	0.000	0.000	0.000
291	A	681	ASP	-1	-0.881	-0.925	33.205	8.554	8.554	0.000	0.000	0.000	0.000
292	A	682	THR	0	-0.038	-0.036	36.676	0.004	0.004	0.000	0.000	0.000	0.000
293	A	683	VAL	0	0.030	0.024	39.473	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	697	ASN	0	-0.034	-0.031	37.047	0.068	0.068	0.000	0.000	0.000	0.000
295	A	698	GLU	-1	-0.832	-0.890	36.736	8.075	8.075	0.000	0.000	0.000	0.000
296	A	699	PHE	0	-0.067	-0.048	32.285	0.229	0.229	0.000	0.000	0.000	0.000
297	A	700	VAL	0	-0.029	0.013	28.250	-0.186	-0.186	0.000	0.000	0.000	0.000
298	A	701	SER	0	-0.043	-0.054	30.703	0.161	0.161	0.000	0.000	0.000	0.000
299	A	702	ALA	0	-0.018	-0.004	29.557	0.023	0.023	0.000	0.000	0.000	0.000
300	A	703	VAL	0	-0.005	-0.013	24.383	0.012	0.012	0.000	0.000	0.000	0.000
301	A	704	CYS	0	-0.017	0.015	25.664	0.103	0.103	0.000	0.000	0.000	0.000
302	A	705	TRP	0	-0.004	-0.007	18.776	0.009	0.009	0.000	0.000	0.000	0.000
303	A	706	ARG	1	0.929	0.988	23.922	-10.272	-10.272	0.000	0.000	0.000	0.000
304	A	707	ALA	0	-0.037	-0.014	22.471	0.290	0.290	0.000	0.000	0.000	0.000
305	A	708	LEU	0	0.033	0.007	23.567	-0.224	-0.224	0.000	0.000	0.000	0.000
306	A	709	PRO	0	-0.056	-0.033	23.347	0.488	0.488	0.000	0.000	0.000	0.000
307	A	710	ASP	-1	-0.969	-0.967	22.320	11.845	11.845	0.000	0.000	0.000	0.000
308	A	711	GLY	0	0.063	0.019	21.632	-0.513	-0.513	0.000	0.000	0.000	0.000
309	A	712	GLU	-1	-0.860	-0.907	18.073	16.315	16.315	0.000	0.000	0.000	0.000
310	A	713	SER	0	-0.011	-0.015	19.153	-0.563	-0.563	0.000	0.000	0.000	0.000
311	A	714	ASN	0	0.023	-0.009	20.081	1.021	1.021	0.000	0.000	0.000	0.000
312	A	715	VAL	0	0.010	0.020	21.927	-0.190	-0.190	0.000	0.000	0.000	0.000
313	A	716	LEU	0	-0.030	-0.015	22.061	0.234	0.234	0.000	0.000	0.000	0.000
314	A	717	ILE	0	0.010	0.018	25.681	-0.281	-0.281	0.000	0.000	0.000	0.000
315	A	718	ALA	0	-0.011	-0.003	27.596	0.279	0.279	0.000	0.000	0.000	0.000
316	A	719	ALA	0	0.031	0.014	29.497	-0.303	-0.303	0.000	0.000	0.000	0.000
317	A	720	ASN	0	0.015	0.007	32.007	0.183	0.183	0.000	0.000	0.000	0.000
318	A	721	SER	0	-0.017	-0.027	34.295	-0.107	-0.107	0.000	0.000	0.000	0.000
319	A	722	GLN	0	0.014	-0.002	37.143	-0.040	-0.040	0.000	0.000	0.000	0.000
320	A	723	GLY	0	0.020	0.026	38.202	-0.206	-0.206	0.000	0.000	0.000	0.000
321	A	724	THR	0	-0.031	-0.004	35.881	-0.084	-0.084	0.000	0.000	0.000	0.000
322	A	725	ILE	0	-0.014	-0.012	33.624	0.284	0.284	0.000	0.000	0.000	0.000
323	A	726	LYS	1	0.890	0.943	31.565	-9.032	-9.032	0.000	0.000	0.000	0.000
324	A	727	VAL	0	0.038	0.029	29.975	0.323	0.323	0.000	0.000	0.000	0.000
325	A	728	LEU	0	-0.058	-0.029	26.599	-0.134	-0.134	0.000	0.000	0.000	0.000
326	A	729	GLU	-1	-0.895	-0.942	25.603	11.234	11.234	0.000	0.000	0.000	0.000
327	A	730	LEU	0	-0.048	-0.033	19.422	0.040	0.040	0.000	0.000	0.000	0.000
328	A	731	VAL	0	0.039	0.009	20.784	0.267	0.267	0.000	0.000	0.000	0.000

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