FMO DATABASE

FMODB ID: 7MG4K

Calculation Name: 3FB2-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3FB2

Chain ID: A

ChEMBL ID:
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UniProt ID: Q13813

Base Structure: X-ray

Registration Date: 2023-09-26

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1822054.561805
FMO2-HF: Nuclear repulsion	1744807.046985
FMO2-HF: Total energy	-77247.51482
FMO2-MP2: Total energy	-77472.010891

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:1334:HIS)

Summations of interaction energy for fragment #1(A:1334:HIS)

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.
-20.141	-17.64	7.37	-3.549	-6.323	-0.028

Interaction energy analysis for fragmet #1(A:1334:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.005

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	1336	HIS	0	-0.056	-0.016	3.330	-5.278	-2.100	0.040	-1.174	-2.044	0.006
4	A	1337	ASP	-1	-0.822	-0.912	4.512	-0.766	-0.517	0.000	-0.029	-0.221	0.000
5	A	1338	SER	0	-0.023	0.003	6.552	-0.219	-0.219	0.000	0.000	0.000	0.000
6	A	1339	HIS	0	0.021	-0.010	2.114	-13.463	-14.389	7.330	-2.346	-4.058	-0.034
7	A	1340	ASP	-1	-0.831	-0.924	6.517	-0.966	-0.966	0.000	0.000	0.000	0.000
8	A	1341	LEU	0	-0.027	-0.005	9.376	0.190	0.190	0.000	0.000	0.000	0.000
9	A	1342	GLN	0	0.004	-0.003	7.165	-0.553	-0.553	0.000	0.000	0.000	0.000
10	A	1343	ARG	1	0.857	0.929	10.111	1.206	1.206	0.000	0.000	0.000	0.000
11	A	1344	PHE	0	0.014	0.016	11.803	0.179	0.179	0.000	0.000	0.000	0.000
12	A	1345	LEU	0	-0.012	-0.025	14.213	0.135	0.135	0.000	0.000	0.000	0.000
13	A	1346	SER	0	-0.044	-0.013	14.229	0.056	0.056	0.000	0.000	0.000	0.000
14	A	1347	ASP	-1	-0.795	-0.898	15.864	-0.783	-0.783	0.000	0.000	0.000	0.000
15	A	1348	PHE	0	-0.011	-0.013	17.869	0.087	0.087	0.000	0.000	0.000	0.000
16	A	1349	ARG	1	0.934	0.975	19.141	0.524	0.524	0.000	0.000	0.000	0.000
17	A	1350	ASP	-1	-0.820	-0.900	18.290	-0.686	-0.686	0.000	0.000	0.000	0.000
18	A	1351	LEU	0	-0.017	-0.014	21.389	0.057	0.057	0.000	0.000	0.000	0.000
19	A	1352	MET	0	-0.019	-0.001	23.594	0.050	0.050	0.000	0.000	0.000	0.000
20	A	1353	SER	0	-0.058	-0.031	23.701	0.037	0.037	0.000	0.000	0.000	0.000
21	A	1354	TRP	0	-0.009	0.001	25.889	0.023	0.023	0.000	0.000	0.000	0.000
22	A	1355	ILE	0	0.005	0.005	27.814	0.024	0.024	0.000	0.000	0.000	0.000
23	A	1356	ASN	0	-0.056	-0.040	28.562	0.034	0.034	0.000	0.000	0.000	0.000
24	A	1357	GLY	0	0.009	0.016	30.339	0.017	0.017	0.000	0.000	0.000	0.000
25	A	1358	ILE	0	-0.013	-0.006	31.902	0.019	0.019	0.000	0.000	0.000	0.000
26	A	1359	ARG	1	0.846	0.888	32.767	0.223	0.223	0.000	0.000	0.000	0.000
27	A	1360	GLY	0	0.026	0.017	34.942	0.013	0.013	0.000	0.000	0.000	0.000
28	A	1361	LEU	0	-0.040	-0.006	36.481	0.012	0.012	0.000	0.000	0.000	0.000
29	A	1362	VAL	0	-0.035	-0.026	38.078	0.012	0.012	0.000	0.000	0.000	0.000
30	A	1363	SER	0	-0.090	-0.053	39.479	0.010	0.010	0.000	0.000	0.000	0.000
31	A	1364	SER	0	-0.007	0.012	41.251	0.008	0.008	0.000	0.000	0.000	0.000
32	A	1365	ASP	-1	-0.833	-0.927	43.852	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	1366	GLU	-1	-1.003	-0.992	46.973	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	1367	LEU	0	0.028	0.019	48.895	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1368	ALA	0	-0.029	-0.012	52.048	0.001	0.001	0.000	0.000	0.000	0.000
36	A	1369	LYS	1	0.882	0.925	53.767	0.099	0.099	0.000	0.000	0.000	0.000
37	A	1370	ASP	-1	-0.762	-0.882	57.692	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	1371	VAL	0	0.005	0.009	57.298	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	1372	THR	0	0.030	0.021	55.749	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1373	GLY	0	-0.020	-0.015	53.759	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	1374	ALA	0	0.009	-0.013	52.378	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	1375	GLU	-1	-0.943	-0.963	51.781	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	1376	ALA	0	0.045	0.019	50.352	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	1377	LEU	0	-0.061	-0.040	48.006	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	1378	LEU	0	0.007	0.007	46.974	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	1379	GLU	-1	-0.965	-0.977	46.636	-0.118	-0.118	0.000	0.000	0.000	0.000
47	A	1380	ARG	1	0.960	0.968	43.721	0.133	0.133	0.000	0.000	0.000	0.000
48	A	1381	HIS	0	-0.049	-0.019	41.837	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	1382	GLN	0	0.031	0.011	42.025	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	1383	GLU	-1	-0.857	-0.909	40.150	-0.163	-0.163	0.000	0.000	0.000	0.000
51	A	1384	HIS	1	0.808	0.865	37.262	0.172	0.172	0.000	0.000	0.000	0.000
52	A	1385	ARG	1	0.754	0.887	37.227	0.144	0.144	0.000	0.000	0.000	0.000
53	A	1386	THR	0	0.020	-0.001	37.187	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	1387	GLU	-1	-0.922	-0.946	33.271	-0.239	-0.239	0.000	0.000	0.000	0.000
55	A	1388	ILE	0	0.022	0.010	32.820	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	1389	ASP	-1	-0.811	-0.900	32.555	-0.178	-0.178	0.000	0.000	0.000	0.000
57	A	1390	ALA	0	-0.047	-0.026	32.200	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	1391	ARG	1	0.840	0.916	27.341	0.268	0.268	0.000	0.000	0.000	0.000
59	A	1392	ALA	0	0.017	0.019	27.946	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	1393	GLY	0	0.013	0.002	27.348	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	1394	THR	0	-0.007	-0.013	23.214	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	1395	PHE	0	0.034	0.012	23.278	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	1396	GLN	0	-0.007	-0.011	24.232	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	1397	ALA	0	-0.006	0.002	20.495	0.006	0.006	0.000	0.000	0.000	0.000
65	A	1398	PHE	0	-0.002	0.002	18.837	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	1399	GLU	-1	-0.809	-0.887	20.219	-0.217	-0.217	0.000	0.000	0.000	0.000
67	A	1400	GLN	0	-0.049	-0.022	20.030	0.023	0.023	0.000	0.000	0.000	0.000
68	A	1401	PHE	0	-0.019	-0.013	11.999	0.034	0.034	0.000	0.000	0.000	0.000
69	A	1402	GLY	0	0.060	0.016	16.883	0.008	0.008	0.000	0.000	0.000	0.000
70	A	1403	GLN	0	-0.033	-0.020	18.829	0.050	0.050	0.000	0.000	0.000	0.000
71	A	1404	GLN	0	0.011	0.011	15.484	0.046	0.046	0.000	0.000	0.000	0.000
72	A	1405	LEU	0	-0.008	0.015	12.374	0.062	0.062	0.000	0.000	0.000	0.000
73	A	1406	LEU	0	-0.012	-0.014	15.649	0.058	0.058	0.000	0.000	0.000	0.000
74	A	1407	ALA	0	-0.047	-0.015	18.374	0.040	0.040	0.000	0.000	0.000	0.000
75	A	1408	HIS	0	-0.085	-0.046	13.098	0.092	0.092	0.000	0.000	0.000	0.000
76	A	1409	GLY	0	-0.023	-0.001	13.923	0.051	0.051	0.000	0.000	0.000	0.000
77	A	1410	HIS	0	0.010	0.004	10.849	0.106	0.106	0.000	0.000	0.000	0.000
78	A	1411	TYR	0	0.034	0.010	9.619	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	1412	ALA	0	0.002	0.007	13.557	0.007	0.007	0.000	0.000	0.000	0.000
80	A	1413	SER	0	0.007	-0.021	16.007	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	1414	PRO	0	-0.015	-0.009	18.155	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	1415	GLU	-1	-0.854	-0.927	18.543	-0.228	-0.228	0.000	0.000	0.000	0.000
83	A	1416	ILE	0	0.038	0.026	14.884	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	1417	LYS	1	0.817	0.889	19.301	0.151	0.151	0.000	0.000	0.000	0.000
85	A	1418	GLN	0	-0.012	-0.021	22.863	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	1419	LYS	1	0.798	0.896	20.135	0.357	0.357	0.000	0.000	0.000	0.000
87	A	1420	LEU	0	0.025	0.023	21.405	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	1421	ASP	-1	-0.766	-0.855	24.322	-0.163	-0.163	0.000	0.000	0.000	0.000
89	A	1422	ILE	0	-0.052	-0.029	25.086	0.007	0.007	0.000	0.000	0.000	0.000
90	A	1423	LEU	0	0.021	0.005	23.536	0.004	0.004	0.000	0.000	0.000	0.000
91	A	1424	ASP	-1	-0.854	-0.911	26.924	-0.216	-0.216	0.000	0.000	0.000	0.000
92	A	1425	GLN	0	-0.088	-0.050	29.633	0.017	0.017	0.000	0.000	0.000	0.000
93	A	1426	GLU	-1	-0.818	-0.895	29.197	-0.226	-0.226	0.000	0.000	0.000	0.000
94	A	1427	ARG	1	0.766	0.862	27.671	0.237	0.237	0.000	0.000	0.000	0.000
95	A	1428	ALA	0	0.008	0.009	31.744	0.011	0.011	0.000	0.000	0.000	0.000
96	A	1429	ASP	-1	-0.818	-0.900	34.564	-0.149	-0.149	0.000	0.000	0.000	0.000
97	A	1430	LEU	0	-0.022	-0.003	32.316	0.005	0.005	0.000	0.000	0.000	0.000
98	A	1431	GLU	-1	-0.831	-0.884	35.498	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	1432	LYS	1	0.834	0.895	37.451	0.152	0.152	0.000	0.000	0.000	0.000
100	A	1433	ALA	0	-0.006	0.007	38.323	0.007	0.007	0.000	0.000	0.000	0.000
101	A	1434	TRP	0	0.035	0.003	38.819	0.008	0.008	0.000	0.000	0.000	0.000
102	A	1435	VAL	0	0.020	0.007	40.740	0.007	0.007	0.000	0.000	0.000	0.000
103	A	1436	GLN	0	-0.031	-0.011	43.428	0.008	0.008	0.000	0.000	0.000	0.000
104	A	1437	ARG	1	0.867	0.927	43.178	0.134	0.134	0.000	0.000	0.000	0.000
105	A	1438	ARG	1	0.769	0.845	44.832	0.110	0.110	0.000	0.000	0.000	0.000
106	A	1439	MET	0	0.038	0.018	46.455	0.004	0.004	0.000	0.000	0.000	0.000
107	A	1440	MET	0	0.004	0.004	48.603	0.006	0.006	0.000	0.000	0.000	0.000
108	A	1441	LEU	0	0.002	-0.009	46.706	0.004	0.004	0.000	0.000	0.000	0.000
109	A	1442	ASP	-1	-0.809	-0.864	50.168	-0.096	-0.096	0.000	0.000	0.000	0.000
110	A	1443	GLN	0	0.070	0.033	52.555	0.003	0.003	0.000	0.000	0.000	0.000
111	A	1444	CYS	0	-0.074	-0.005	53.093	0.003	0.003	0.000	0.000	0.000	0.000
112	A	1445	LEU	0	0.049	0.013	54.330	0.003	0.003	0.000	0.000	0.000	0.000
113	A	1446	GLU	-1	-0.840	-0.936	56.079	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	1447	LEU	0	-0.038	-0.007	58.134	0.003	0.003	0.000	0.000	0.000	0.000
115	A	1448	GLN	0	-0.004	-0.006	57.578	0.005	0.005	0.000	0.000	0.000	0.000
116	A	1449	LEU	0	-0.023	-0.014	59.194	0.002	0.002	0.000	0.000	0.000	0.000
117	A	1450	PHE	0	0.043	0.017	62.066	0.003	0.003	0.000	0.000	0.000	0.000
118	A	1451	HIS	0	0.033	0.018	61.998	0.004	0.004	0.000	0.000	0.000	0.000
119	A	1452	ARG	1	0.947	0.970	63.538	0.067	0.067	0.000	0.000	0.000	0.000
120	A	1453	ASP	-1	-0.870	-0.930	66.225	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	1454	CYS	0	-0.080	-0.037	67.851	0.003	0.003	0.000	0.000	0.000	0.000
122	A	1455	GLU	-1	-0.920	-0.964	66.883	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	1456	GLN	0	-0.040	-0.008	68.257	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1457	ALA	0	0.009	0.008	72.071	0.002	0.002	0.000	0.000	0.000	0.000
125	A	1458	GLU	-1	-0.842	-0.912	73.179	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	1459	ASN	0	-0.034	-0.034	72.297	0.002	0.002	0.000	0.000	0.000	0.000
127	A	1460	TRP	0	-0.017	-0.001	76.006	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1461	MET	0	-0.021	-0.014	76.526	0.002	0.002	0.000	0.000	0.000	0.000
129	A	1462	ALA	0	0.051	0.034	78.572	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1463	ALA	0	-0.036	-0.019	80.183	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1464	ARG	1	0.859	0.934	80.395	0.043	0.043	0.000	0.000	0.000	0.000
132	A	1465	GLU	-1	-0.789	-0.869	81.607	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	1466	ALA	0	-0.025	0.010	84.010	0.001	0.001	0.000	0.000	0.000	0.000
134	A	1467	PHE	0	-0.065	-0.025	85.518	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1468	LEU	0	-0.058	-0.032	88.124	0.002	0.002	0.000	0.000	0.000	0.000
136	A	1488	GLU	-1	-0.879	-0.946	92.446	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	1489	ASP	-1	-0.901	-0.957	87.540	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	1490	PHE	0	0.032	0.008	87.024	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1491	ASP	-1	-0.824	-0.922	86.880	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	1492	LYS	1	0.823	0.918	85.300	0.032	0.032	0.000	0.000	0.000	0.000
141	A	1493	ALA	0	0.000	-0.006	82.631	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1494	ILE	0	-0.001	0.005	82.056	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1495	ASN	0	-0.069	-0.038	82.348	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	1496	VAL	0	0.002	-0.001	77.901	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	1497	GLN	0	0.029	0.023	75.649	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1498	GLU	-1	-0.788	-0.878	77.739	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	1499	GLU	-1	-0.843	-0.901	74.572	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	1500	LYS	1	0.816	0.891	73.562	0.046	0.046	0.000	0.000	0.000	0.000
149	A	1501	ILE	0	0.004	0.008	73.120	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	1502	ALA	0	-0.029	-0.013	74.086	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	1503	ALA	0	-0.007	-0.003	70.358	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	1504	LEU	0	0.015	0.006	68.615	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1505	GLN	0	-0.032	-0.019	69.398	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	1506	ALA	0	0.021	0.007	69.573	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1507	PHE	0	-0.033	-0.006	61.803	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	1508	ALA	0	0.035	0.006	65.034	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1509	ASP	-1	-0.843	-0.919	65.596	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	1510	GLN	0	-0.070	-0.028	60.360	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	1511	LEU	0	0.014	0.026	59.881	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	1512	ILE	0	-0.029	-0.015	61.340	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1513	ALA	0	-0.043	-0.021	63.211	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1514	ALA	0	-0.019	-0.011	58.421	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1515	GLY	0	-0.072	-0.041	57.618	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1516	HIS	0	-0.013	-0.007	57.166	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1517	TYR	0	0.042	0.001	54.259	0.003	0.003	0.000	0.000	0.000	0.000
166	A	1518	ALA	0	0.006	0.008	57.068	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1519	LYS	1	0.875	0.945	60.391	0.065	0.065	0.000	0.000	0.000	0.000
168	A	1520	GLY	0	-0.017	0.002	63.077	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1521	ASP	-1	-0.867	-0.943	63.462	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	1522	ILE	0	0.004	0.008	61.273	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1523	SER	0	0.005	-0.008	65.676	0.002	0.002	0.000	0.000	0.000	0.000
172	A	1524	SER	0	-0.076	-0.025	68.273	0.003	0.003	0.000	0.000	0.000	0.000
173	A	1525	ARG	1	0.913	0.940	67.445	0.059	0.059	0.000	0.000	0.000	0.000
174	A	1526	ARG	1	0.855	0.912	69.475	0.050	0.050	0.000	0.000	0.000	0.000
175	A	1527	ASN	0	0.001	-0.006	71.242	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1528	GLU	-1	-0.880	-0.924	72.368	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	1529	VAL	0	0.046	0.020	72.516	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1530	LEU	0	0.004	0.007	74.210	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1531	ASP	-1	-0.829	-0.906	77.155	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	1532	ARG	1	0.702	0.828	76.776	0.048	0.048	0.000	0.000	0.000	0.000
181	A	1533	TRP	0	0.034	0.000	78.809	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1534	ARG	1	0.795	0.876	79.646	0.041	0.041	0.000	0.000	0.000	0.000
183	A	1535	ARG	1	0.905	0.938	79.474	0.043	0.043	0.000	0.000	0.000	0.000
184	A	1536	LEU	0	0.011	0.023	82.426	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1537	LYS	1	0.874	0.901	83.074	0.038	0.038	0.000	0.000	0.000	0.000
186	A	1538	ALA	0	-0.059	-0.022	86.177	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1539	GLN	0	-0.072	-0.041	87.103	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1540	MET	0	-0.089	-0.009	85.139	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:1334:HIS)