FMO DATABASE

FMODB ID: KG633

Calculation Name: 5JTW-C-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 5JTW

Chain ID: C

ChEMBL ID:

UniProt ID: P0C0L4

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3452259.79906
FMO2-HF: Nuclear repulsion	3337945.245427
FMO2-HF: Total energy	-114314.553634
FMO2-MP2: Total energy	-114639.663661

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(C:1464:SER)

Summations of interaction energy for fragment #1(C:1464:SER)

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.
-9.769	-9.021	6.44	-3.283	-3.905	0.016

Interaction energy analysis for fragmet #1(C:1464:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.006

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	C	1466	VAL	0	-0.045	-0.015	3.886	0.394	2.095	-0.015	-0.939	-0.746	0.002
4	C	1467	HIS	0	0.043	0.033	6.586	-0.369	-0.369	0.000	0.000	0.000	0.000
5	C	1468	TYR	0	0.021	0.002	10.077	0.179	0.179	0.000	0.000	0.000	0.000
6	C	1469	THR	0	-0.054	-0.049	13.173	-0.116	-0.116	0.000	0.000	0.000	0.000
7	C	1470	VAL	0	-0.006	0.017	16.875	0.031	0.031	0.000	0.000	0.000	0.000
8	C	1471	CYS	0	-0.099	-0.060	19.841	-0.012	-0.012	0.000	0.000	0.000	0.000
9	C	1472	ILE	0	0.012	0.012	23.332	0.012	0.012	0.000	0.000	0.000	0.000
10	C	1473	TRP	0	0.088	0.029	25.774	-0.002	-0.002	0.000	0.000	0.000	0.000
11	C	1474	ARG	1	0.855	0.924	30.306	-0.096	-0.096	0.000	0.000	0.000	0.000
12	C	1475	ASN	0	0.056	0.009	33.507	-0.004	-0.004	0.000	0.000	0.000	0.000
13	C	1476	GLY	0	0.012	0.021	36.083	-0.007	-0.007	0.000	0.000	0.000	0.000
14	C	1477	LYS	1	0.949	0.964	37.965	-0.082	-0.082	0.000	0.000	0.000	0.000
15	C	1478	VAL	0	-0.011	0.001	40.694	-0.004	-0.004	0.000	0.000	0.000	0.000
16	C	1479	GLY	0	0.018	0.004	41.194	0.000	0.000	0.000	0.000	0.000	0.000
17	C	1480	LEU	0	-0.038	-0.004	39.140	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	1481	SER	0	-0.056	-0.031	38.462	0.003	0.003	0.000	0.000	0.000	0.000
19	C	1482	GLY	0	0.047	0.029	37.095	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	1483	MET	0	-0.023	0.012	33.236	0.003	0.003	0.000	0.000	0.000	0.000
21	C	1484	ALA	0	-0.001	0.000	29.768	0.004	0.004	0.000	0.000	0.000	0.000
22	C	1485	ILE	0	0.003	0.007	26.830	-0.005	-0.005	0.000	0.000	0.000	0.000
23	C	1486	ALA	0	0.002	-0.002	23.296	0.007	0.007	0.000	0.000	0.000	0.000
24	C	1487	ASP	-1	-0.825	-0.884	22.661	0.285	0.285	0.000	0.000	0.000	0.000
25	C	1488	VAL	0	-0.014	-0.017	17.327	0.014	0.014	0.000	0.000	0.000	0.000
26	C	1489	THR	0	0.012	0.025	16.448	-0.009	-0.009	0.000	0.000	0.000	0.000
27	C	1490	LEU	0	-0.038	0.003	11.700	0.041	0.041	0.000	0.000	0.000	0.000
28	C	1491	LEU	0	-0.014	-0.019	8.619	-0.035	-0.035	0.000	0.000	0.000	0.000
29	C	1492	SER	0	0.009	-0.024	10.853	0.128	0.128	0.000	0.000	0.000	0.000
30	C	1493	GLY	0	0.027	0.034	9.230	-0.214	-0.214	0.000	0.000	0.000	0.000
31	C	1494	PHE	0	-0.032	-0.022	4.439	0.610	0.853	0.000	-0.041	-0.202	0.000
32	C	1495	HIS	0	-0.004	-0.007	8.720	-0.290	-0.290	0.000	0.000	0.000	0.000
33	C	1496	ALA	0	0.009	-0.002	9.769	-0.015	-0.015	0.000	0.000	0.000	0.000
34	C	1497	LEU	0	-0.010	-0.009	8.903	-0.103	-0.103	0.000	0.000	0.000	0.000
35	C	1498	ARG	1	0.895	0.916	12.701	-0.100	-0.100	0.000	0.000	0.000	0.000
36	C	1499	ALA	0	0.015	0.009	14.245	0.005	0.005	0.000	0.000	0.000	0.000
37	C	1500	ASP	-1	-0.881	-0.943	13.931	0.112	0.112	0.000	0.000	0.000	0.000
38	C	1501	LEU	0	0.068	0.025	15.981	0.006	0.006	0.000	0.000	0.000	0.000
39	C	1502	GLU	-1	-0.860	-0.909	18.272	-0.050	-0.050	0.000	0.000	0.000	0.000
40	C	1503	LYS	1	0.820	0.922	17.395	0.073	0.073	0.000	0.000	0.000	0.000
41	C	1504	LEU	0	0.012	0.008	18.267	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	1505	THR	0	-0.037	-0.026	21.703	0.003	0.003	0.000	0.000	0.000	0.000
43	C	1506	SER	0	-0.065	-0.051	23.767	-0.010	-0.010	0.000	0.000	0.000	0.000
44	C	1507	LEU	0	-0.023	0.006	23.052	-0.011	-0.011	0.000	0.000	0.000	0.000
45	C	1508	SER	0	-0.022	-0.019	26.602	0.003	0.003	0.000	0.000	0.000	0.000
46	C	1509	ASP	-1	-0.919	-0.962	29.585	0.045	0.045	0.000	0.000	0.000	0.000
47	C	1510	ARG	1	0.815	0.924	26.033	-0.055	-0.055	0.000	0.000	0.000	0.000
48	C	1511	TYR	0	0.010	0.025	25.708	0.017	0.017	0.000	0.000	0.000	0.000
49	C	1512	VAL	0	-0.030	-0.023	22.470	0.004	0.004	0.000	0.000	0.000	0.000
50	C	1513	SER	0	0.007	-0.049	25.703	-0.016	-0.016	0.000	0.000	0.000	0.000
51	C	1514	HIS	0	-0.027	-0.018	26.269	-0.017	-0.017	0.000	0.000	0.000	0.000
52	C	1515	PHE	0	-0.005	-0.004	18.625	0.017	0.017	0.000	0.000	0.000	0.000
53	C	1516	GLU	-1	-0.771	-0.848	21.336	0.104	0.104	0.000	0.000	0.000	0.000
54	C	1517	THR	0	-0.075	-0.051	16.147	0.026	0.026	0.000	0.000	0.000	0.000
55	C	1518	GLU	-1	-0.875	-0.932	16.532	0.155	0.155	0.000	0.000	0.000	0.000
56	C	1519	GLY	0	0.066	0.034	13.612	0.041	0.041	0.000	0.000	0.000	0.000
57	C	1520	PRO	0	-0.046	-0.031	12.625	0.008	0.008	0.000	0.000	0.000	0.000
58	C	1521	HIS	0	-0.072	-0.031	14.178	0.003	0.003	0.000	0.000	0.000	0.000
59	C	1522	VAL	0	0.025	-0.002	15.665	-0.028	-0.028	0.000	0.000	0.000	0.000
60	C	1523	LEU	0	-0.013	0.009	18.594	0.005	0.005	0.000	0.000	0.000	0.000
61	C	1524	LEU	0	-0.003	-0.013	19.666	-0.013	-0.013	0.000	0.000	0.000	0.000
62	C	1525	TYR	0	-0.011	-0.007	23.580	0.003	0.003	0.000	0.000	0.000	0.000
63	C	1526	PHE	0	0.027	0.011	23.701	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	1527	ASP	-1	-0.822	-0.872	29.083	0.083	0.083	0.000	0.000	0.000	0.000
65	C	1528	SER	0	-0.020	-0.026	31.765	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	1529	VAL	0	0.061	0.015	30.558	0.010	0.010	0.000	0.000	0.000	0.000
67	C	1530	PRO	0	-0.031	0.024	31.186	-0.007	-0.007	0.000	0.000	0.000	0.000
68	C	1531	THR	0	0.006	-0.016	33.166	0.007	0.007	0.000	0.000	0.000	0.000
69	C	1532	SER	0	0.000	0.004	32.166	0.003	0.003	0.000	0.000	0.000	0.000
70	C	1533	ARG	1	0.804	0.900	25.982	-0.180	-0.180	0.000	0.000	0.000	0.000
71	C	1534	GLU	-1	-0.835	-0.913	27.381	0.110	0.110	0.000	0.000	0.000	0.000
72	C	1536	VAL	0	0.096	0.050	19.664	-0.020	-0.020	0.000	0.000	0.000	0.000
73	C	1537	GLY	0	-0.038	-0.013	17.084	0.043	0.043	0.000	0.000	0.000	0.000
74	C	1538	PHE	0	0.029	0.013	13.400	-0.036	-0.036	0.000	0.000	0.000	0.000
75	C	1539	GLU	-1	-0.817	-0.873	8.903	0.424	0.424	0.000	0.000	0.000	0.000
76	C	1540	ALA	0	0.003	0.003	8.857	-0.104	-0.104	0.000	0.000	0.000	0.000
77	C	1541	VAL	0	-0.025	-0.018	5.035	-0.002	0.030	-0.001	-0.025	-0.006	0.000
78	C	1542	GLN	0	-0.048	-0.037	2.162	-8.000	-9.437	6.457	-2.257	-2.764	0.014
79	C	1543	GLU	-1	-0.860	-0.906	4.437	-0.608	-0.399	-0.001	-0.021	-0.187	0.000
80	C	1544	VAL	0	-0.021	-0.016	7.265	-0.291	-0.291	0.000	0.000	0.000	0.000
81	C	1545	PRO	0	-0.025	-0.016	6.572	0.595	0.595	0.000	0.000	0.000	0.000
82	C	1546	VAL	0	0.025	0.013	7.542	-0.514	-0.514	0.000	0.000	0.000	0.000
83	C	1547	GLY	0	-0.014	0.002	9.798	-0.127	-0.127	0.000	0.000	0.000	0.000
84	C	1548	LEU	0	-0.033	-0.020	12.770	-0.152	-0.152	0.000	0.000	0.000	0.000
85	C	1549	VAL	0	-0.045	-0.026	13.429	0.105	0.105	0.000	0.000	0.000	0.000
86	C	1550	GLN	0	-0.029	-0.015	14.932	-0.127	-0.127	0.000	0.000	0.000	0.000
87	C	1551	PRO	0	-0.025	-0.002	15.051	0.103	0.103	0.000	0.000	0.000	0.000
88	C	1552	ALA	0	0.026	0.021	15.460	0.002	0.002	0.000	0.000	0.000	0.000
89	C	1553	SER	0	0.015	-0.004	17.322	-0.035	-0.035	0.000	0.000	0.000	0.000
90	C	1554	ALA	0	0.009	0.009	19.359	0.025	0.025	0.000	0.000	0.000	0.000
91	C	1555	THR	0	-0.005	-0.006	21.353	-0.021	-0.021	0.000	0.000	0.000	0.000
92	C	1556	LEU	0	-0.014	0.010	24.746	0.004	0.004	0.000	0.000	0.000	0.000
93	C	1557	TYR	0	-0.020	-0.045	26.449	-0.015	-0.015	0.000	0.000	0.000	0.000
94	C	1558	ASP	-1	-0.783	-0.881	30.524	0.109	0.109	0.000	0.000	0.000	0.000
95	C	1559	TYR	0	-0.026	-0.028	32.061	0.001	0.001	0.000	0.000	0.000	0.000
96	C	1560	TYR	0	-0.023	-0.021	34.243	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	1561	ASN	0	-0.075	-0.034	36.400	-0.008	-0.008	0.000	0.000	0.000	0.000
98	C	1562	PRO	0	0.083	0.035	33.389	0.006	0.006	0.000	0.000	0.000	0.000
99	C	1563	GLU	-1	-0.834	-0.895	33.622	0.117	0.117	0.000	0.000	0.000	0.000
100	C	1564	ARG	1	0.731	0.832	35.323	-0.104	-0.104	0.000	0.000	0.000	0.000
101	C	1565	ARG	1	0.949	0.994	28.761	-0.199	-0.199	0.000	0.000	0.000	0.000
102	C	1566	CYS	0	-0.058	-0.022	28.725	0.000	0.000	0.000	0.000	0.000	0.000
103	C	1567	SER	0	-0.020	-0.022	25.820	0.010	0.010	0.000	0.000	0.000	0.000
104	C	1568	VAL	0	-0.017	-0.007	22.731	-0.013	-0.013	0.000	0.000	0.000	0.000
105	C	1569	PHE	0	0.040	0.025	20.645	0.021	0.021	0.000	0.000	0.000	0.000
106	C	1570	TYR	0	-0.098	-0.067	13.288	0.007	0.007	0.000	0.000	0.000	0.000
107	C	1571	GLY	0	0.063	0.025	15.504	0.010	0.010	0.000	0.000	0.000	0.000
108	C	1572	ALA	0	0.063	0.036	10.264	0.022	0.022	0.000	0.000	0.000	0.000
109	C	1573	PRO	0	0.060	0.026	9.532	-0.145	-0.145	0.000	0.000	0.000	0.000
110	C	1574	SER	0	-0.056	-0.021	11.937	-0.091	-0.091	0.000	0.000	0.000	0.000
111	C	1575	LYS	1	0.852	0.923	13.129	-0.757	-0.757	0.000	0.000	0.000	0.000
112	C	1576	SER	0	0.033	0.011	15.747	-0.006	-0.006	0.000	0.000	0.000	0.000
113	C	1577	ARG	1	0.940	0.968	18.311	-0.303	-0.303	0.000	0.000	0.000	0.000
114	C	1578	LEU	0	0.019	0.007	20.190	0.000	0.000	0.000	0.000	0.000	0.000
115	C	1579	LEU	0	0.043	0.028	21.269	0.017	0.017	0.000	0.000	0.000	0.000
116	C	1580	ALA	0	-0.041	-0.019	23.019	-0.024	-0.024	0.000	0.000	0.000	0.000
117	C	1581	THR	0	-0.014	-0.013	25.162	-0.008	-0.008	0.000	0.000	0.000	0.000
118	C	1582	LEU	0	0.012	0.007	28.915	0.001	0.001	0.000	0.000	0.000	0.000
119	C	1583	CYS	0	-0.062	-0.051	32.132	0.006	0.006	0.000	0.000	0.000	0.000
120	C	1584	SER	0	-0.009	-0.017	35.096	0.001	0.001	0.000	0.000	0.000	0.000
121	C	1585	ALA	0	0.000	-0.004	38.797	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	1586	GLU	-1	-0.940	-0.953	39.831	0.105	0.105	0.000	0.000	0.000	0.000
123	C	1587	VAL	0	0.005	0.013	38.550	0.004	0.004	0.000	0.000	0.000	0.000
124	C	1589	GLN	0	0.046	0.028	32.987	-0.010	-0.010	0.000	0.000	0.000	0.000
125	C	1590	CYS	0	-0.012	0.005	27.684	0.015	0.015	0.000	0.000	0.000	0.000
126	C	1591	ALA	0	0.057	0.017	27.575	-0.013	-0.013	0.000	0.000	0.000	0.000
127	C	1592	GLU	-1	-0.795	-0.871	21.646	0.399	0.399	0.000	0.000	0.000	0.000
128	C	1593	GLY	0	0.034	0.019	23.785	-0.017	-0.017	0.000	0.000	0.000	0.000
129	C	1594	LYS	1	0.871	0.929	18.893	-0.331	-0.331	0.000	0.000	0.000	0.000
130	C	1595	CYS	0	-0.031	0.004	22.549	0.000	0.000	0.000	0.000	0.000	0.000
131	C	1596	PRO	0	-0.025	0.001	25.496	-0.013	-0.013	0.000	0.000	0.000	0.000
132	C	1597	ARG	1	0.949	0.971	28.512	-0.115	-0.115	0.000	0.000	0.000	0.000
133	C	1598	GLN	0	0.021	0.006	29.563	0.000	0.000	0.000	0.000	0.000	0.000
134	C	1599	ARG	1	0.819	0.917	32.465	-0.072	-0.072	0.000	0.000	0.000	0.000
135	C	1600	ARG	1	0.826	0.875	34.802	-0.052	-0.052	0.000	0.000	0.000	0.000
136	C	1601	ALA	0	-0.030	-0.029	37.212	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	1602	LEU	0	0.000	0.001	39.014	-0.004	-0.004	0.000	0.000	0.000	0.000
138	C	1603	GLU	-1	-0.859	-0.881	37.324	0.041	0.041	0.000	0.000	0.000	0.000
139	C	1604	ARG	1	0.940	0.965	30.724	-0.059	-0.059	0.000	0.000	0.000	0.000
140	C	1605	GLY	0	0.037	0.031	37.654	0.000	0.000	0.000	0.000	0.000	0.000
141	C	1606	LEU	0	-0.046	-0.031	33.146	0.002	0.002	0.000	0.000	0.000	0.000
142	C	1607	GLN	0	0.033	0.013	37.840	0.004	0.004	0.000	0.000	0.000	0.000
143	C	1608	ASP	-1	-0.837	-0.888	40.626	0.040	0.040	0.000	0.000	0.000	0.000
144	C	1609	GLU	-1	-0.921	-0.977	43.727	0.031	0.031	0.000	0.000	0.000	0.000
145	C	1610	ASP	-1	-0.818	-0.899	44.442	0.047	0.047	0.000	0.000	0.000	0.000
146	C	1611	GLY	0	0.070	0.044	46.114	0.001	0.001	0.000	0.000	0.000	0.000
147	C	1612	TYR	0	-0.120	-0.096	39.467	0.005	0.005	0.000	0.000	0.000	0.000
148	C	1613	ARG	1	0.810	0.895	41.001	-0.055	-0.055	0.000	0.000	0.000	0.000
149	C	1614	MET	0	0.094	0.051	43.094	0.003	0.003	0.000	0.000	0.000	0.000
150	C	1615	LYS	1	0.835	0.904	43.101	-0.047	-0.047	0.000	0.000	0.000	0.000
151	C	1616	PHE	0	-0.006	-0.009	35.215	0.004	0.004	0.000	0.000	0.000	0.000
152	C	1617	ALA	0	0.006	-0.003	40.214	0.005	0.005	0.000	0.000	0.000	0.000
153	C	1618	CYS	0	-0.091	-0.035	42.238	0.001	0.001	0.000	0.000	0.000	0.000
154	C	1619	TYR	0	-0.044	-0.013	42.479	0.000	0.000	0.000	0.000	0.000	0.000
155	C	1620	TYR	0	-0.004	0.009	32.203	0.006	0.006	0.000	0.000	0.000	0.000
156	C	1621	PRO	0	-0.050	-0.024	34.560	-0.004	-0.004	0.000	0.000	0.000	0.000
157	C	1622	ARG	1	0.828	0.914	36.656	-0.096	-0.096	0.000	0.000	0.000	0.000
158	C	1623	VAL	0	-0.043	-0.023	38.507	0.006	0.006	0.000	0.000	0.000	0.000
159	C	1624	GLU	-1	-0.848	-0.891	40.203	0.105	0.105	0.000	0.000	0.000	0.000
160	C	1625	TYR	0	0.014	0.027	36.830	-0.007	-0.007	0.000	0.000	0.000	0.000
161	C	1626	GLY	0	0.030	-0.013	42.086	0.003	0.003	0.000	0.000	0.000	0.000
162	C	1627	PHE	0	0.029	0.016	42.865	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	1628	GLN	0	0.018	0.012	43.965	0.001	0.001	0.000	0.000	0.000	0.000
164	C	1629	VAL	0	0.006	-0.004	41.760	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	1630	LYS	1	0.895	0.937	43.756	-0.051	-0.051	0.000	0.000	0.000	0.000
166	C	1631	VAL	0	0.027	0.015	39.243	0.002	0.002	0.000	0.000	0.000	0.000
167	C	1632	LEU	0	-0.056	-0.029	42.531	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	1633	ARG	1	0.841	0.896	40.652	-0.070	-0.070	0.000	0.000	0.000	0.000
169	C	1634	GLU	-1	-0.846	-0.918	32.814	0.111	0.111	0.000	0.000	0.000	0.000
170	C	1635	ASP	-1	-0.809	-0.875	36.398	0.094	0.094	0.000	0.000	0.000	0.000
171	C	1636	SER	0	-0.062	-0.043	31.097	0.008	0.008	0.000	0.000	0.000	0.000
172	C	1637	ARG	1	0.903	0.938	32.036	-0.112	-0.112	0.000	0.000	0.000	0.000
173	C	1638	ALA	0	0.044	0.017	29.718	0.008	0.008	0.000	0.000	0.000	0.000
174	C	1639	ALA	0	-0.015	0.005	25.544	0.003	0.003	0.000	0.000	0.000	0.000
175	C	1640	PHE	0	-0.030	-0.012	26.929	0.013	0.013	0.000	0.000	0.000	0.000
176	C	1641	ARG	1	0.793	0.876	28.088	-0.145	-0.145	0.000	0.000	0.000	0.000
177	C	1642	LEU	0	-0.012	-0.019	31.621	0.005	0.005	0.000	0.000	0.000	0.000
178	C	1643	PHE	0	0.032	0.024	32.940	-0.005	-0.005	0.000	0.000	0.000	0.000
179	C	1644	GLU	-1	-0.771	-0.863	37.638	0.074	0.074	0.000	0.000	0.000	0.000
180	C	1645	THR	0	-0.058	-0.046	40.605	-0.004	-0.004	0.000	0.000	0.000	0.000
181	C	1646	LYS	1	0.936	0.964	43.418	-0.053	-0.053	0.000	0.000	0.000	0.000
182	C	1647	ILE	0	-0.010	0.019	46.351	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	1648	THR	0	-0.088	-0.064	47.989	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	1649	GLN	0	-0.029	-0.028	48.976	-0.004	-0.004	0.000	0.000	0.000	0.000
185	C	1650	VAL	0	-0.009	-0.005	48.365	0.003	0.003	0.000	0.000	0.000	0.000
186	C	1651	LEU	0	-0.046	-0.017	46.594	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	1652	HIS	0	-0.011	-0.018	45.469	-0.003	-0.003	0.000	0.000	0.000	0.000
188	C	1653	PHE	0	0.010	0.009	46.002	0.002	0.002	0.000	0.000	0.000	0.000
189	C	1654	THR	0	-0.019	-0.004	44.432	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	1655	LYS	1	0.816	0.911	40.240	-0.113	-0.113	0.000	0.000	0.000	0.000
191	C	1656	ASP	-1	-0.755	-0.894	46.034	0.074	0.074	0.000	0.000	0.000	0.000
192	C	1657	VAL	0	0.002	0.012	48.333	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	1658	LYS	1	0.922	0.967	51.069	-0.064	-0.064	0.000	0.000	0.000	0.000
194	C	1659	ALA	0	0.018	0.024	48.131	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	1660	ALA	0	-0.007	-0.011	50.115	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	1661	ALA	0	0.044	0.007	50.934	0.002	0.002	0.000	0.000	0.000	0.000
197	C	1662	ASN	0	-0.049	-0.038	51.690	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	1663	GLN	0	0.082	0.065	49.418	0.003	0.003	0.000	0.000	0.000	0.000
199	C	1664	MET	0	0.018	0.010	46.559	0.000	0.000	0.000	0.000	0.000	0.000
200	C	1665	ARG	1	0.771	0.852	43.089	-0.078	-0.078	0.000	0.000	0.000	0.000
201	C	1666	ASN	0	-0.007	-0.001	38.875	-0.005	-0.005	0.000	0.000	0.000	0.000
202	C	1667	PHE	0	-0.001	-0.008	37.065	0.003	0.003	0.000	0.000	0.000	0.000
203	C	1668	LEU	0	0.006	0.005	32.762	0.001	0.001	0.000	0.000	0.000	0.000
204	C	1669	VAL	0	0.013	-0.005	28.681	0.002	0.002	0.000	0.000	0.000	0.000
205	C	1670	ARG	1	0.865	0.906	21.383	-0.336	-0.336	0.000	0.000	0.000	0.000
206	C	1671	ALA	0	0.031	0.004	25.469	-0.003	-0.003	0.000	0.000	0.000	0.000
207	C	1672	SER	0	0.001	-0.003	20.887	-0.008	-0.008	0.000	0.000	0.000	0.000
208	C	1674	ARG	1	0.999	1.013	22.535	-0.175	-0.175	0.000	0.000	0.000	0.000
209	C	1675	LEU	0	-0.034	-0.020	25.825	-0.011	-0.011	0.000	0.000	0.000	0.000
210	C	1676	ARG	1	0.833	0.906	29.280	-0.061	-0.061	0.000	0.000	0.000	0.000
211	C	1677	LEU	0	-0.011	0.000	32.177	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	1678	GLU	-1	-0.751	-0.846	35.636	0.059	0.059	0.000	0.000	0.000	0.000
213	C	1679	PRO	0	0.069	0.022	38.482	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	1680	GLY	0	-0.032	-0.009	41.495	-0.004	-0.004	0.000	0.000	0.000	0.000
215	C	1681	LYS	1	0.770	0.870	40.281	-0.056	-0.056	0.000	0.000	0.000	0.000
216	C	1682	GLU	-1	-0.794	-0.869	43.860	0.054	0.054	0.000	0.000	0.000	0.000
217	C	1683	TYR	0	-0.040	-0.032	38.402	0.000	0.000	0.000	0.000	0.000	0.000
218	C	1684	LEU	0	0.026	0.025	41.767	0.000	0.000	0.000	0.000	0.000	0.000
219	C	1685	ILE	0	-0.036	-0.033	37.647	0.004	0.004	0.000	0.000	0.000	0.000
220	C	1686	MET	0	-0.008	0.005	38.839	-0.004	-0.004	0.000	0.000	0.000	0.000
221	C	1687	GLY	0	0.045	0.022	37.250	0.005	0.005	0.000	0.000	0.000	0.000
222	C	1688	LEU	0	0.062	0.042	34.785	-0.006	-0.006	0.000	0.000	0.000	0.000
223	C	1689	ASP	-1	-0.770	-0.904	37.777	0.097	0.097	0.000	0.000	0.000	0.000
224	C	1690	GLY	0	-0.040	-0.005	37.298	0.006	0.006	0.000	0.000	0.000	0.000
225	C	1691	ALA	0	-0.016	-0.035	37.189	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	1692	THR	0	-0.031	0.005	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
227	C	1693	TYR	0	0.014	-0.004	38.726	-0.004	-0.004	0.000	0.000	0.000	0.000
228	C	1694	ASP	-1	-0.789	-0.876	40.677	0.099	0.099	0.000	0.000	0.000	0.000
229	C	1695	LEU	0	-0.051	-0.030	40.916	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	1696	GLU	-1	-0.960	-0.969	44.300	0.069	0.069	0.000	0.000	0.000	0.000
231	C	1697	GLY	0	-0.006	0.000	46.167	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	1698	HIS	0	-0.062	-0.032	45.904	-0.002	-0.002	0.000	0.000	0.000	0.000
233	C	1699	PRO	0	-0.002	-0.010	43.555	0.005	0.005	0.000	0.000	0.000	0.000
234	C	1700	GLN	0	0.026	0.037	37.751	-0.006	-0.006	0.000	0.000	0.000	0.000
235	C	1701	TYR	0	-0.024	-0.016	37.858	0.003	0.003	0.000	0.000	0.000	0.000
236	C	1702	LEU	0	-0.039	-0.022	30.273	0.003	0.003	0.000	0.000	0.000	0.000
237	C	1703	LEU	0	-0.006	0.007	32.250	0.000	0.000	0.000	0.000	0.000	0.000
238	C	1704	ASP	-1	-0.838	-0.919	29.511	0.167	0.167	0.000	0.000	0.000	0.000
239	C	1705	SER	0	-0.067	-0.048	26.738	0.000	0.000	0.000	0.000	0.000	0.000
240	C	1706	ASN	0	0.030	-0.003	29.132	-0.005	-0.005	0.000	0.000	0.000	0.000
241	C	1707	SER	0	0.008	0.006	32.569	-0.013	-0.013	0.000	0.000	0.000	0.000
242	C	1708	TRP	0	-0.098	-0.060	33.886	0.003	0.003	0.000	0.000	0.000	0.000
243	C	1709	ILE	0	-0.002	-0.014	32.575	0.000	0.000	0.000	0.000	0.000	0.000
244	C	1710	GLU	-1	-0.787	-0.853	36.086	0.060	0.060	0.000	0.000	0.000	0.000
245	C	1711	GLU	-1	-0.785	-0.874	38.767	0.057	0.057	0.000	0.000	0.000	0.000
246	C	1712	MET	0	0.001	0.010	40.938	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	1713	PRO	0	-0.012	0.009	44.615	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	1714	SER	0	0.045	0.014	46.430	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	1715	GLU	-1	-0.703	-0.838	49.578	0.021	0.021	0.000	0.000	0.000	0.000
250	C	1716	ARG	1	0.873	0.903	50.589	-0.020	-0.020	0.000	0.000	0.000	0.000
251	C	1717	LEU	0	-0.046	-0.011	44.667	-0.002	-0.002	0.000	0.000	0.000	0.000
252	C	1718	CYS	0	-0.084	-0.047	47.112	0.004	0.004	0.000	0.000	0.000	0.000
253	C	1719	ARG	1	0.942	0.959	49.757	-0.020	-0.020	0.000	0.000	0.000	0.000
254	C	1720	SER	0	-0.019	-0.002	48.069	-0.002	-0.002	0.000	0.000	0.000	0.000
255	C	1721	THR	0	0.037	-0.018	49.297	0.002	0.002	0.000	0.000	0.000	0.000
256	C	1722	ARG	1	0.879	0.945	43.507	-0.020	-0.020	0.000	0.000	0.000	0.000
257	C	1723	GLN	0	0.110	0.075	44.889	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	1724	ARG	1	0.852	0.932	46.609	-0.015	-0.015	0.000	0.000	0.000	0.000
259	C	1725	ALA	0	0.036	0.034	50.156	0.000	0.000	0.000	0.000	0.000	0.000
260	C	1726	ALA	0	0.127	0.059	46.256	0.002	0.002	0.000	0.000	0.000	0.000
261	C	1728	ALA	0	0.005	0.003	48.075	0.002	0.002	0.000	0.000	0.000	0.000
262	C	1729	GLN	0	0.070	0.042	47.209	0.002	0.002	0.000	0.000	0.000	0.000
263	C	1730	LEU	0	-0.041	-0.030	43.221	0.002	0.002	0.000	0.000	0.000	0.000
264	C	1731	ASN	0	-0.035	-0.017	47.331	0.003	0.003	0.000	0.000	0.000	0.000
265	C	1732	ASP	-1	-0.935	-0.965	50.111	0.037	0.037	0.000	0.000	0.000	0.000
266	C	1733	PHE	0	0.034	0.009	44.852	0.002	0.002	0.000	0.000	0.000	0.000
267	C	1734	LEU	0	-0.036	-0.011	46.376	0.002	0.002	0.000	0.000	0.000	0.000
268	C	1735	GLN	0	0.020	-0.002	49.199	0.002	0.002	0.000	0.000	0.000	0.000
269	C	1736	GLU	-1	-0.919	-0.933	51.942	0.044	0.044	0.000	0.000	0.000	0.000
270	C	1737	TYR	0	-0.006	-0.016	45.401	0.002	0.002	0.000	0.000	0.000	0.000
271	C	1738	GLY	0	-0.025	-0.016	50.566	0.002	0.002	0.000	0.000	0.000	0.000
272	C	1739	THR	0	-0.083	-0.045	51.597	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	1740	GLN	0	-0.058	-0.031	52.080	-0.002	-0.002	0.000	0.000	0.000	0.000
274	C	1741	GLY	0	0.046	0.037	51.284	0.001	0.001	0.000	0.000	0.000	0.000
275	C	1743	GLN	0	-0.015	-0.035	48.933	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	1744	VAL	0	0.027	0.030	51.951	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1464:SER)