FMO DATABASE

FMODB ID: M93ZZ

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1818166.401704
FMO2-HF: Nuclear repulsion	1740919.508692
FMO2-HF: Total energy	-77246.893012
FMO2-MP2: Total energy	-77471.419442

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.
-18.46	-13.549	3.959	-2.901	-5.967	-0.016

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 : 0.013 / q_NPA : 0.000

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	-0.038	-0.015	3.062	-6.194	-2.601	0.130	-1.250	-2.473	0.009
4	A	1337	ASP	-1	-0.805	-0.899	4.327	-0.322	-0.004	0.002	-0.043	-0.276	0.000
5	A	1338	SER	0	-0.035	-0.003	6.808	-0.425	-0.425	0.000	0.000	0.000	0.000
6	A	1339	HIS	0	0.021	-0.016	2.314	-11.348	-10.348	3.827	-1.608	-3.218	-0.025
7	A	1340	ASP	-1	-0.827	-0.916	6.799	-0.366	-0.366	0.000	0.000	0.000	0.000
8	A	1341	LEU	0	-0.035	-0.008	9.433	0.067	0.067	0.000	0.000	0.000	0.000
9	A	1342	GLN	0	-0.015	-0.013	7.755	-0.401	-0.401	0.000	0.000	0.000	0.000
10	A	1343	ARG	1	0.885	0.937	10.451	0.850	0.850	0.000	0.000	0.000	0.000
11	A	1344	PHE	0	0.021	0.021	12.211	0.119	0.119	0.000	0.000	0.000	0.000
12	A	1345	LEU	0	-0.006	-0.024	14.678	0.075	0.075	0.000	0.000	0.000	0.000
13	A	1346	SER	0	-0.015	0.005	14.310	0.036	0.036	0.000	0.000	0.000	0.000
14	A	1347	ASP	-1	-0.814	-0.899	16.171	-0.620	-0.620	0.000	0.000	0.000	0.000
15	A	1348	PHE	0	-0.006	-0.011	18.133	0.064	0.064	0.000	0.000	0.000	0.000
16	A	1349	ARG	1	0.925	0.964	19.592	0.403	0.403	0.000	0.000	0.000	0.000
17	A	1350	ASP	-1	-0.847	-0.926	18.858	-0.557	-0.557	0.000	0.000	0.000	0.000
18	A	1351	LEU	0	-0.040	-0.022	21.843	0.043	0.043	0.000	0.000	0.000	0.000
19	A	1352	MET	0	-0.043	-0.020	23.946	0.037	0.037	0.000	0.000	0.000	0.000
20	A	1353	SER	0	-0.056	-0.035	24.115	0.026	0.026	0.000	0.000	0.000	0.000
21	A	1354	TRP	0	-0.004	0.011	26.313	0.019	0.019	0.000	0.000	0.000	0.000
22	A	1355	ILE	0	0.018	0.005	28.171	0.019	0.019	0.000	0.000	0.000	0.000
23	A	1356	ASN	0	-0.020	-0.011	28.556	0.030	0.030	0.000	0.000	0.000	0.000
24	A	1357	GLY	0	0.004	0.013	30.856	0.014	0.014	0.000	0.000	0.000	0.000
25	A	1358	ILE	0	0.007	0.005	32.358	0.015	0.015	0.000	0.000	0.000	0.000
26	A	1359	ARG	1	0.876	0.933	33.914	0.166	0.166	0.000	0.000	0.000	0.000
27	A	1360	GLY	0	0.003	0.002	35.436	0.010	0.010	0.000	0.000	0.000	0.000
28	A	1361	LEU	0	-0.047	-0.005	36.862	0.010	0.010	0.000	0.000	0.000	0.000
29	A	1362	VAL	0	-0.048	-0.042	38.470	0.009	0.009	0.000	0.000	0.000	0.000
30	A	1363	SER	0	-0.098	-0.047	40.086	0.008	0.008	0.000	0.000	0.000	0.000
31	A	1364	SER	0	-0.023	-0.002	41.778	0.007	0.007	0.000	0.000	0.000	0.000
32	A	1365	ASP	-1	-0.825	-0.922	44.359	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	1366	GLU	-1	-1.023	-1.000	47.581	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	1367	LEU	0	0.006	0.006	49.519	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1368	ALA	0	-0.048	-0.015	52.502	0.000	0.000	0.000	0.000	0.000	0.000
36	A	1369	LYS	1	0.921	0.944	54.823	0.079	0.079	0.000	0.000	0.000	0.000
37	A	1370	ASP	-1	-0.765	-0.891	57.462	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	1371	VAL	0	0.018	0.009	58.138	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1372	THR	0	0.010	0.007	56.327	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	1373	GLY	0	-0.011	-0.015	54.243	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	1374	ALA	0	-0.003	-0.023	52.800	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	1375	GLU	-1	-0.938	-0.958	52.431	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	1376	ALA	0	0.035	0.020	50.639	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	1377	LEU	0	-0.059	-0.038	48.403	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	1378	LEU	0	0.011	0.012	47.222	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	1379	GLU	-1	-0.960	-0.972	46.863	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	1380	ARG	1	0.958	0.973	44.065	0.110	0.110	0.000	0.000	0.000	0.000
48	A	1381	HIS	0	-0.048	-0.022	42.241	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	1382	GLN	0	0.034	0.008	42.198	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	1383	GLU	-1	-0.893	-0.934	40.556	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	1384	HIS	1	0.858	0.904	37.598	0.140	0.140	0.000	0.000	0.000	0.000
52	A	1385	ARG	1	0.774	0.885	37.451	0.108	0.108	0.000	0.000	0.000	0.000
53	A	1386	THR	0	0.009	-0.006	37.394	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	1387	GLU	-1	-0.915	-0.942	33.602	-0.195	-0.195	0.000	0.000	0.000	0.000
55	A	1388	ILE	0	0.005	-0.006	33.023	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	1389	ASP	-1	-0.813	-0.911	32.685	-0.135	-0.135	0.000	0.000	0.000	0.000
57	A	1390	ALA	0	-0.060	-0.019	32.219	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	1391	ARG	1	0.866	0.927	27.399	0.215	0.215	0.000	0.000	0.000	0.000
59	A	1392	ALA	0	0.007	0.016	27.924	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	1393	GLY	0	0.032	0.006	27.307	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1394	THR	0	-0.008	-0.011	23.126	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	1395	PHE	0	0.037	0.010	23.254	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	1396	GLN	0	-0.009	-0.007	24.264	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	1397	ALA	0	-0.011	0.005	20.504	0.011	0.011	0.000	0.000	0.000	0.000
65	A	1398	PHE	0	-0.008	0.000	18.949	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	1399	GLU	-1	-0.802	-0.886	20.115	-0.135	-0.135	0.000	0.000	0.000	0.000
67	A	1400	GLN	0	-0.047	-0.024	19.859	0.020	0.020	0.000	0.000	0.000	0.000
68	A	1401	PHE	0	-0.041	-0.022	11.915	0.035	0.035	0.000	0.000	0.000	0.000
69	A	1402	GLY	0	0.061	0.013	16.793	0.026	0.026	0.000	0.000	0.000	0.000
70	A	1403	GLN	0	-0.027	-0.008	18.685	0.056	0.056	0.000	0.000	0.000	0.000
71	A	1404	GLN	0	0.002	0.008	15.248	0.037	0.037	0.000	0.000	0.000	0.000
72	A	1405	LEU	0	0.003	0.017	12.308	0.079	0.079	0.000	0.000	0.000	0.000
73	A	1406	LEU	0	-0.008	-0.013	15.086	0.054	0.054	0.000	0.000	0.000	0.000
74	A	1407	ALA	0	-0.042	-0.014	17.767	0.031	0.031	0.000	0.000	0.000	0.000
75	A	1408	HIS	0	-0.113	-0.060	12.777	0.065	0.065	0.000	0.000	0.000	0.000
76	A	1409	GLY	0	-0.014	0.002	13.308	0.064	0.064	0.000	0.000	0.000	0.000
77	A	1410	HIS	0	0.029	0.015	10.397	0.047	0.047	0.000	0.000	0.000	0.000
78	A	1411	TYR	0	0.047	0.016	8.707	-0.076	-0.076	0.000	0.000	0.000	0.000
79	A	1412	ALA	0	-0.007	0.000	13.265	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	1413	SER	0	0.003	-0.026	15.409	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	1414	PRO	0	-0.026	-0.005	17.677	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	1415	GLU	-1	-0.848	-0.935	18.387	-0.126	-0.126	0.000	0.000	0.000	0.000
83	A	1416	ILE	0	0.025	0.016	14.789	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	1417	LYS	1	0.844	0.899	19.443	0.063	0.063	0.000	0.000	0.000	0.000
85	A	1418	GLN	0	-0.025	-0.016	22.563	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	1419	LYS	1	0.801	0.901	20.362	0.232	0.232	0.000	0.000	0.000	0.000
87	A	1420	LEU	0	0.024	0.023	21.573	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	1421	ASP	-1	-0.768	-0.857	24.469	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	1422	ILE	0	-0.054	-0.027	25.307	0.000	0.000	0.000	0.000	0.000	0.000
90	A	1423	LEU	0	0.018	0.001	23.811	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	1424	ASP	-1	-0.876	-0.932	27.190	-0.134	-0.134	0.000	0.000	0.000	0.000
92	A	1425	GLN	0	-0.096	-0.054	29.700	0.012	0.012	0.000	0.000	0.000	0.000
93	A	1426	GLU	-1	-0.834	-0.928	29.354	-0.172	-0.172	0.000	0.000	0.000	0.000
94	A	1427	ARG	1	0.791	0.892	27.815	0.163	0.163	0.000	0.000	0.000	0.000
95	A	1428	ALA	0	-0.001	0.005	31.985	0.007	0.007	0.000	0.000	0.000	0.000
96	A	1429	ASP	-1	-0.818	-0.904	34.909	-0.108	-0.108	0.000	0.000	0.000	0.000
97	A	1430	LEU	0	-0.003	0.010	32.697	0.003	0.003	0.000	0.000	0.000	0.000
98	A	1431	GLU	-1	-0.829	-0.881	35.896	-0.105	-0.105	0.000	0.000	0.000	0.000
99	A	1432	LYS	1	0.855	0.905	37.894	0.106	0.106	0.000	0.000	0.000	0.000
100	A	1433	ALA	0	-0.021	-0.002	38.683	0.005	0.005	0.000	0.000	0.000	0.000
101	A	1434	TRP	0	0.015	-0.008	39.109	0.005	0.005	0.000	0.000	0.000	0.000
102	A	1435	VAL	0	0.012	0.005	41.026	0.005	0.005	0.000	0.000	0.000	0.000
103	A	1436	GLN	0	-0.029	-0.011	43.741	0.006	0.006	0.000	0.000	0.000	0.000
104	A	1437	ARG	1	0.885	0.942	43.681	0.106	0.106	0.000	0.000	0.000	0.000
105	A	1438	ARG	1	0.801	0.875	45.298	0.084	0.084	0.000	0.000	0.000	0.000
106	A	1439	MET	0	0.024	0.013	46.902	0.003	0.003	0.000	0.000	0.000	0.000
107	A	1440	MET	0	0.010	0.006	49.003	0.005	0.005	0.000	0.000	0.000	0.000
108	A	1441	LEU	0	-0.014	-0.020	46.838	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1442	ASP	-1	-0.822	-0.878	50.699	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	1443	GLN	0	0.029	0.011	52.882	0.002	0.002	0.000	0.000	0.000	0.000
111	A	1444	CYS	0	-0.043	0.011	53.534	0.002	0.002	0.000	0.000	0.000	0.000
112	A	1445	LEU	0	0.075	0.019	54.734	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1446	GLU	-1	-0.876	-0.954	56.504	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	1447	LEU	0	-0.047	-0.018	58.580	0.003	0.003	0.000	0.000	0.000	0.000
115	A	1448	GLN	0	-0.002	-0.008	57.865	0.003	0.003	0.000	0.000	0.000	0.000
116	A	1449	LEU	0	-0.021	-0.015	59.437	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1450	PHE	0	0.020	0.011	62.468	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1451	HIS	0	0.042	0.017	62.399	0.003	0.003	0.000	0.000	0.000	0.000
119	A	1452	ARG	1	0.934	0.973	63.627	0.054	0.054	0.000	0.000	0.000	0.000
120	A	1453	ASP	-1	-0.897	-0.948	66.437	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	1454	CYS	0	-0.100	-0.054	68.236	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1455	GLU	-1	-0.908	-0.955	67.295	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	1456	GLN	0	-0.062	-0.020	68.584	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1457	ALA	0	-0.008	-0.011	72.389	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1458	GLU	-1	-0.820	-0.896	73.423	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	1459	ASN	0	-0.027	-0.023	72.109	0.001	0.001	0.000	0.000	0.000	0.000
127	A	1460	TRP	0	-0.015	-0.001	76.039	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1461	MET	0	-0.022	-0.012	76.894	0.002	0.002	0.000	0.000	0.000	0.000
129	A	1462	ALA	0	0.050	0.027	78.843	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1463	ALA	0	-0.053	-0.023	80.632	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1464	ARG	1	0.886	0.935	81.164	0.034	0.034	0.000	0.000	0.000	0.000
132	A	1465	GLU	-1	-0.812	-0.888	81.809	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	1466	ALA	0	-0.013	0.016	84.771	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1467	PHE	0	-0.088	-0.032	85.584	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1468	LEU	0	-0.019	-0.004	88.288	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1488	GLU	-1	-0.902	-0.956	92.784	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	1489	ASP	-1	-0.907	-0.954	88.059	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	1490	PHE	0	0.010	-0.016	87.447	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1491	ASP	-1	-0.840	-0.944	87.176	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	1492	LYS	1	0.883	0.948	85.500	0.025	0.025	0.000	0.000	0.000	0.000
141	A	1493	ALA	0	-0.016	-0.005	82.936	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1494	ILE	0	-0.012	-0.002	82.797	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1495	ASN	0	-0.064	-0.042	82.816	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1496	VAL	0	0.010	0.011	78.258	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	1497	GLN	0	0.008	0.009	76.000	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1498	GLU	-1	-0.790	-0.883	78.219	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	1499	GLU	-1	-0.847	-0.906	75.157	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	1500	LYS	1	0.844	0.905	73.813	0.036	0.036	0.000	0.000	0.000	0.000
149	A	1501	ILE	0	-0.007	-0.001	73.327	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1502	ALA	0	-0.015	0.005	74.811	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1503	ALA	0	-0.006	-0.001	70.317	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1504	LEU	0	0.012	-0.006	69.166	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1505	GLN	0	-0.022	-0.011	70.100	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1506	ALA	0	0.014	0.003	69.943	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1507	PHE	0	-0.027	-0.009	62.135	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1508	ALA	0	0.041	0.014	65.341	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	1509	ASP	-1	-0.868	-0.931	66.277	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	1510	GLN	0	-0.051	-0.016	61.066	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1511	LEU	0	0.028	0.028	60.079	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	1512	ILE	0	-0.018	-0.008	61.475	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	1513	ALA	0	-0.056	-0.032	63.261	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1514	ALA	0	-0.001	0.013	58.643	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1515	GLY	0	-0.099	-0.053	57.943	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1516	HIS	0	0.025	0.013	57.374	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1517	TYR	0	0.066	0.021	54.867	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1518	ALA	0	0.004	-0.002	57.456	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1519	LYS	1	0.892	0.967	60.747	0.048	0.048	0.000	0.000	0.000	0.000
168	A	1520	GLY	0	-0.038	-0.021	63.152	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1521	ASP	-1	-0.865	-0.945	63.726	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	1522	ILE	0	-0.019	-0.005	61.491	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1523	SER	0	0.001	-0.008	65.840	0.002	0.002	0.000	0.000	0.000	0.000
172	A	1524	SER	0	-0.068	-0.023	68.396	0.002	0.002	0.000	0.000	0.000	0.000
173	A	1525	ARG	1	0.949	0.972	67.747	0.047	0.047	0.000	0.000	0.000	0.000
174	A	1526	ARG	1	0.864	0.922	69.934	0.038	0.038	0.000	0.000	0.000	0.000
175	A	1527	ASN	0	-0.015	-0.013	71.715	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1528	GLU	-1	-0.887	-0.931	72.726	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	1529	VAL	0	0.033	0.009	72.970	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1530	LEU	0	0.005	-0.005	74.452	0.001	0.001	0.000	0.000	0.000	0.000
179	A	1531	ASP	-1	-0.847	-0.906	77.490	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	1532	ARG	1	0.714	0.829	77.065	0.038	0.038	0.000	0.000	0.000	0.000
181	A	1533	TRP	0	0.025	0.007	79.126	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1534	ARG	1	0.806	0.876	80.390	0.031	0.031	0.000	0.000	0.000	0.000
183	A	1535	ARG	1	0.927	0.972	80.022	0.034	0.034	0.000	0.000	0.000	0.000
184	A	1536	LEU	0	0.025	0.023	82.794	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1537	LYS	1	0.839	0.902	83.395	0.029	0.029	0.000	0.000	0.000	0.000
186	A	1538	ALA	0	-0.028	-0.012	86.480	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1539	GLN	0	-0.059	-0.033	87.791	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1540	MET	0	-0.070	0.004	85.134	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)