FMO DATABASE

FMODB ID: 9MGQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1817610.439513
FMO2-HF: Nuclear repulsion	1740365.405756
FMO2-HF: Total energy	-77245.033757
FMO2-MP2: Total energy	-77469.571528

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.
-17.251	-11.583	2.527	-2.69	-5.505	-0.015

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 : 0.028 / q_NPA : 0.008

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	-0.002	0.001	2.856	-5.655	-2.192	0.170	-1.173	-2.461	0.008
4	A	1337	ASP	-1	-0.796	-0.893	4.110	-0.555	-0.227	0.003	-0.049	-0.281	0.000
5	A	1338	SER	0	-0.034	-0.012	6.836	-0.341	-0.341	0.000	0.000	0.000	0.000
6	A	1339	HIS	0	0.008	-0.022	2.457	-10.524	-8.647	2.354	-1.468	-2.763	-0.023
7	A	1340	ASP	-1	-0.858	-0.921	6.953	-0.424	-0.424	0.000	0.000	0.000	0.000
8	A	1341	LEU	0	-0.031	-0.011	9.518	0.068	0.068	0.000	0.000	0.000	0.000
9	A	1342	GLN	0	-0.022	-0.016	8.169	-0.385	-0.385	0.000	0.000	0.000	0.000
10	A	1343	ARG	1	0.955	0.975	10.771	0.882	0.882	0.000	0.000	0.000	0.000
11	A	1344	PHE	0	0.010	0.018	12.375	0.118	0.118	0.000	0.000	0.000	0.000
12	A	1345	LEU	0	-0.011	-0.028	14.814	0.076	0.076	0.000	0.000	0.000	0.000
13	A	1346	SER	0	-0.002	0.007	14.577	0.034	0.034	0.000	0.000	0.000	0.000
14	A	1347	ASP	-1	-0.866	-0.927	16.336	-0.606	-0.606	0.000	0.000	0.000	0.000
15	A	1348	PHE	0	-0.021	-0.022	18.289	0.061	0.061	0.000	0.000	0.000	0.000
16	A	1349	ARG	1	0.917	0.959	19.701	0.411	0.411	0.000	0.000	0.000	0.000
17	A	1350	ASP	-1	-0.849	-0.928	19.148	-0.561	-0.561	0.000	0.000	0.000	0.000
18	A	1351	LEU	0	-0.046	-0.027	21.917	0.044	0.044	0.000	0.000	0.000	0.000
19	A	1352	MET	0	-0.044	-0.017	24.068	0.036	0.036	0.000	0.000	0.000	0.000
20	A	1353	SER	0	-0.036	-0.020	24.337	0.028	0.028	0.000	0.000	0.000	0.000
21	A	1354	TRP	0	-0.018	0.008	26.430	0.021	0.021	0.000	0.000	0.000	0.000
22	A	1355	ILE	0	0.023	0.003	28.292	0.020	0.020	0.000	0.000	0.000	0.000
23	A	1356	ASN	0	-0.020	-0.008	28.810	0.029	0.029	0.000	0.000	0.000	0.000
24	A	1357	GLY	0	0.007	0.009	30.956	0.015	0.015	0.000	0.000	0.000	0.000
25	A	1358	ILE	0	0.016	0.009	32.530	0.016	0.016	0.000	0.000	0.000	0.000
26	A	1359	ARG	1	0.969	0.991	34.135	0.162	0.162	0.000	0.000	0.000	0.000
27	A	1360	GLY	0	0.011	0.005	35.535	0.010	0.010	0.000	0.000	0.000	0.000
28	A	1361	LEU	0	-0.052	0.009	36.957	0.011	0.011	0.000	0.000	0.000	0.000
29	A	1362	VAL	0	-0.047	-0.051	38.589	0.009	0.009	0.000	0.000	0.000	0.000
30	A	1363	SER	0	-0.125	-0.070	40.167	0.008	0.008	0.000	0.000	0.000	0.000
31	A	1364	SER	0	-0.032	-0.006	41.882	0.007	0.007	0.000	0.000	0.000	0.000
32	A	1365	ASP	-1	-0.826	-0.920	44.459	-0.098	-0.098	0.000	0.000	0.000	0.000
33	A	1366	GLU	-1	-1.030	-1.006	47.484	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	1367	LEU	0	0.007	0.000	49.618	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1368	ALA	0	-0.052	-0.022	52.614	0.000	0.000	0.000	0.000	0.000	0.000
36	A	1369	LYS	1	0.895	0.945	54.938	0.079	0.079	0.000	0.000	0.000	0.000
37	A	1370	ASP	-1	-0.834	-0.924	57.622	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	1371	VAL	0	0.042	0.020	58.270	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1372	THR	0	0.029	0.019	56.363	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	1373	GLY	0	-0.003	-0.012	54.367	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	1374	ALA	0	0.013	-0.016	52.931	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	1375	GLU	-1	-0.929	-0.958	52.577	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	1376	ALA	0	0.027	0.019	50.713	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	1377	LEU	0	-0.065	-0.036	48.498	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	1378	LEU	0	0.014	0.010	47.365	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	1379	GLU	-1	-0.956	-0.966	47.024	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	1380	ARG	1	0.962	0.975	44.075	0.112	0.112	0.000	0.000	0.000	0.000
48	A	1381	HIS	0	-0.046	-0.025	42.366	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	1382	GLN	0	0.050	0.003	42.361	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	1383	GLU	-1	-0.895	-0.940	40.847	-0.127	-0.127	0.000	0.000	0.000	0.000
51	A	1384	HIS	1	0.889	0.937	38.315	0.134	0.134	0.000	0.000	0.000	0.000
52	A	1385	ARG	1	0.800	0.882	37.618	0.107	0.107	0.000	0.000	0.000	0.000
53	A	1386	THR	0	0.015	-0.001	37.315	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	1387	GLU	-1	-0.960	-0.972	33.300	-0.205	-0.205	0.000	0.000	0.000	0.000
55	A	1388	ILE	0	-0.004	-0.022	33.185	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	1389	ASP	-1	-0.854	-0.936	32.740	-0.135	-0.135	0.000	0.000	0.000	0.000
57	A	1390	ALA	0	-0.064	-0.023	32.127	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	1391	ARG	1	0.887	0.944	27.738	0.212	0.212	0.000	0.000	0.000	0.000
59	A	1392	ALA	0	-0.006	0.011	27.995	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	1393	GLY	0	0.026	0.001	27.406	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1394	THR	0	-0.003	-0.004	23.044	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	1395	PHE	0	0.028	0.005	23.338	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	1396	GLN	0	-0.014	0.000	24.366	0.001	0.001	0.000	0.000	0.000	0.000
64	A	1397	ALA	0	-0.014	0.005	20.571	0.012	0.012	0.000	0.000	0.000	0.000
65	A	1398	PHE	0	-0.004	0.000	18.704	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	1399	GLU	-1	-0.873	-0.945	20.231	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	1400	GLN	0	-0.008	0.002	19.745	0.020	0.020	0.000	0.000	0.000	0.000
68	A	1401	PHE	0	-0.061	-0.033	12.163	0.032	0.032	0.000	0.000	0.000	0.000
69	A	1402	GLY	0	0.069	0.013	16.947	0.025	0.025	0.000	0.000	0.000	0.000
70	A	1403	GLN	0	-0.024	-0.006	18.779	0.052	0.052	0.000	0.000	0.000	0.000
71	A	1404	GLN	0	-0.016	-0.010	15.560	0.061	0.061	0.000	0.000	0.000	0.000
72	A	1405	LEU	0	-0.019	0.009	12.429	0.072	0.072	0.000	0.000	0.000	0.000
73	A	1406	LEU	0	-0.008	-0.011	15.025	0.051	0.051	0.000	0.000	0.000	0.000
74	A	1407	ALA	0	-0.040	-0.013	17.711	0.030	0.030	0.000	0.000	0.000	0.000
75	A	1408	HIS	0	-0.107	-0.055	12.743	0.063	0.063	0.000	0.000	0.000	0.000
76	A	1409	GLY	0	-0.010	0.002	13.259	0.059	0.059	0.000	0.000	0.000	0.000
77	A	1410	HIS	0	0.030	0.018	10.203	0.043	0.043	0.000	0.000	0.000	0.000
78	A	1411	TYR	0	0.039	0.018	8.247	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	1412	ALA	0	0.005	0.012	13.217	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	1413	SER	0	-0.009	-0.036	15.354	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	1414	PRO	0	-0.035	-0.012	17.620	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	1415	GLU	-1	-0.873	-0.951	18.332	-0.143	-0.143	0.000	0.000	0.000	0.000
83	A	1416	ILE	0	0.003	0.001	14.812	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	1417	LYS	1	0.995	0.985	19.379	0.042	0.042	0.000	0.000	0.000	0.000
85	A	1418	GLN	0	-0.008	0.001	22.500	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	1419	LYS	1	0.834	0.926	20.206	0.262	0.262	0.000	0.000	0.000	0.000
87	A	1420	LEU	0	0.006	0.008	21.785	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	1421	ASP	-1	-0.854	-0.912	24.559	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	1422	ILE	0	-0.073	-0.038	25.438	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	1423	LEU	0	0.007	-0.005	23.823	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	1424	ASP	-1	-0.901	-0.945	27.253	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	1425	GLN	0	-0.061	-0.026	29.782	0.011	0.011	0.000	0.000	0.000	0.000
93	A	1426	GLU	-1	-0.932	-0.984	29.163	-0.182	-0.182	0.000	0.000	0.000	0.000
94	A	1427	ARG	1	0.908	0.958	28.072	0.165	0.165	0.000	0.000	0.000	0.000
95	A	1428	ALA	0	-0.007	0.005	32.043	0.008	0.008	0.000	0.000	0.000	0.000
96	A	1429	ASP	-1	-0.904	-0.967	35.052	-0.116	-0.116	0.000	0.000	0.000	0.000
97	A	1430	LEU	0	-0.031	-0.008	32.865	0.003	0.003	0.000	0.000	0.000	0.000
98	A	1431	GLU	-1	-0.798	-0.843	36.048	-0.108	-0.108	0.000	0.000	0.000	0.000
99	A	1432	LYS	1	0.930	0.950	37.952	0.100	0.100	0.000	0.000	0.000	0.000
100	A	1433	ALA	0	-0.021	-0.001	38.863	0.005	0.005	0.000	0.000	0.000	0.000
101	A	1434	TRP	0	-0.003	-0.006	39.270	0.005	0.005	0.000	0.000	0.000	0.000
102	A	1435	VAL	0	0.012	0.005	41.184	0.005	0.005	0.000	0.000	0.000	0.000
103	A	1436	GLN	0	-0.032	-0.013	43.899	0.006	0.006	0.000	0.000	0.000	0.000
104	A	1437	ARG	1	0.918	0.966	43.842	0.108	0.108	0.000	0.000	0.000	0.000
105	A	1438	ARG	1	0.875	0.937	45.464	0.085	0.085	0.000	0.000	0.000	0.000
106	A	1439	MET	0	0.013	0.007	47.061	0.003	0.003	0.000	0.000	0.000	0.000
107	A	1440	MET	0	0.012	0.005	49.111	0.004	0.004	0.000	0.000	0.000	0.000
108	A	1441	LEU	0	-0.028	-0.024	46.946	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1442	ASP	-1	-0.845	-0.914	50.845	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	1443	GLN	0	0.012	0.001	53.042	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1444	CYS	0	-0.035	0.014	53.659	0.002	0.002	0.000	0.000	0.000	0.000
112	A	1445	LEU	0	0.073	0.018	54.892	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1446	GLU	-1	-0.892	-0.958	56.654	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	1447	LEU	0	-0.047	-0.018	58.730	0.002	0.002	0.000	0.000	0.000	0.000
115	A	1448	GLN	0	-0.009	-0.010	57.798	0.003	0.003	0.000	0.000	0.000	0.000
116	A	1449	LEU	0	-0.008	-0.022	59.820	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1450	PHE	0	0.028	0.019	62.620	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1451	HIS	0	0.031	0.005	62.907	0.003	0.003	0.000	0.000	0.000	0.000
119	A	1452	ARG	1	0.969	1.002	63.012	0.056	0.056	0.000	0.000	0.000	0.000
120	A	1453	ASP	-1	-0.923	-0.958	66.577	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	1454	CYS	0	-0.100	-0.058	68.549	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1455	GLU	-1	-0.905	-0.949	67.474	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	1456	GLN	0	-0.081	-0.035	69.055	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1457	ALA	0	-0.002	-0.015	72.532	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1458	GLU	-1	-0.897	-0.945	73.010	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	1459	ASN	0	-0.014	-0.018	72.325	0.001	0.001	0.000	0.000	0.000	0.000
127	A	1460	TRP	0	-0.031	-0.010	76.168	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1461	MET	0	-0.020	-0.005	77.190	0.002	0.002	0.000	0.000	0.000	0.000
129	A	1462	ALA	0	0.035	0.010	78.951	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1463	ALA	0	-0.047	-0.018	80.754	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1464	ARG	1	0.937	0.906	81.647	0.035	0.035	0.000	0.000	0.000	0.000
132	A	1465	GLU	-1	-0.865	-0.918	82.213	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	1466	ALA	0	-0.022	0.015	84.942	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1467	PHE	0	-0.108	-0.002	85.505	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1468	LEU	0	0.001	0.003	88.558	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1488	GLU	-1	-0.953	-0.986	92.962	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	1489	ASP	-1	-0.933	-0.965	88.215	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	1490	PHE	0	-0.014	-0.025	87.614	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1491	ASP	-1	-0.889	-0.952	87.341	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	1492	LYS	1	0.997	0.981	85.263	0.026	0.026	0.000	0.000	0.000	0.000
141	A	1493	ALA	0	-0.012	-0.002	83.110	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1494	ILE	0	-0.022	-0.001	82.961	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1495	ASN	0	-0.029	-0.023	82.985	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1496	VAL	0	0.013	0.015	78.510	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	1497	GLN	0	-0.010	-0.004	76.320	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1498	GLU	-1	-0.855	-0.938	78.382	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	1499	GLU	-1	-0.916	-0.963	75.616	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	1500	LYS	1	0.921	0.963	73.693	0.037	0.037	0.000	0.000	0.000	0.000
149	A	1501	ILE	0	-0.002	0.007	73.493	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1502	ALA	0	-0.009	0.008	74.975	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1503	ALA	0	-0.012	-0.005	70.359	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1504	LEU	0	0.012	-0.003	69.298	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1505	GLN	0	-0.034	-0.022	70.258	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1506	ALA	0	0.024	0.014	69.945	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1507	PHE	0	-0.018	-0.009	62.189	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	1508	ALA	0	0.061	0.019	65.499	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	1509	ASP	-1	-0.919	-0.968	66.434	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	1510	GLN	0	-0.048	-0.017	61.410	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	1511	LEU	0	0.029	0.020	60.514	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	1512	ILE	0	-0.041	-0.022	61.632	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	1513	ALA	0	-0.051	-0.024	63.416	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1514	ALA	0	-0.009	0.006	58.655	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1515	GLY	0	-0.102	-0.056	58.052	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1516	HIS	0	0.031	0.020	57.522	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1517	TYR	0	0.047	0.008	55.066	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1518	ALA	0	0.018	0.008	57.587	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1519	LYS	1	0.924	0.982	60.660	0.051	0.051	0.000	0.000	0.000	0.000
168	A	1520	GLY	0	-0.045	-0.021	63.286	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1521	ASP	-1	-0.843	-0.933	63.901	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	1522	ILE	0	-0.031	-0.007	61.862	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1523	SER	0	-0.038	-0.029	65.975	0.002	0.002	0.000	0.000	0.000	0.000
172	A	1524	SER	0	0.001	-0.002	68.532	0.002	0.002	0.000	0.000	0.000	0.000
173	A	1525	ARG	1	1.002	1.002	67.519	0.050	0.050	0.000	0.000	0.000	0.000
174	A	1526	ARG	1	0.934	0.987	70.172	0.040	0.040	0.000	0.000	0.000	0.000
175	A	1527	ASN	0	-0.035	-0.026	71.855	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1528	GLU	-1	-0.953	-0.958	73.461	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	1529	VAL	0	0.035	0.013	73.343	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1530	LEU	0	-0.011	-0.019	74.763	0.001	0.001	0.000	0.000	0.000	0.000
179	A	1531	ASP	-1	-0.905	-0.967	77.635	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	1532	ARG	1	0.793	0.896	77.490	0.039	0.039	0.000	0.000	0.000	0.000
181	A	1533	TRP	0	0.028	0.006	79.326	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1534	ARG	1	0.846	0.931	81.201	0.032	0.032	0.000	0.000	0.000	0.000
183	A	1535	ARG	1	0.939	0.982	80.422	0.034	0.034	0.000	0.000	0.000	0.000
184	A	1536	LEU	0	0.027	0.021	83.128	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1537	LYS	1	0.897	0.942	84.189	0.029	0.029	0.000	0.000	0.000	0.000
186	A	1538	ALA	0	-0.054	-0.021	86.629	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1539	GLN	0	-0.025	-0.010	88.874	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1540	MET	0	-0.041	0.014	85.420	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)