FMO DATABASE

FMODB ID: R8J58

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3447677.465543
FMO2-HF: Nuclear repulsion	3333364.633764
FMO2-HF: Total energy	-114312.831778
FMO2-MP2: Total energy	-114637.883912

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.
-5.887	-2.126	0.066	-1.823	-2.003	0.01

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 : -0.024 / q_NPA : -0.013

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	-0.037	-0.005	3.806	0.131	2.283	-0.025	-1.186	-0.941	0.004
4	C	1467	HIS	0	0.032	0.017	6.565	-0.434	-0.434	0.000	0.000	0.000	0.000
5	C	1468	TYR	0	0.000	-0.012	10.160	0.095	0.095	0.000	0.000	0.000	0.000
6	C	1469	THR	0	-0.023	-0.029	13.390	-0.107	-0.107	0.000	0.000	0.000	0.000
7	C	1470	VAL	0	-0.004	0.015	16.954	0.018	0.018	0.000	0.000	0.000	0.000
8	C	1471	CYS	0	-0.132	-0.067	19.849	-0.015	-0.015	0.000	0.000	0.000	0.000
9	C	1472	ILE	0	0.031	0.020	23.362	0.011	0.011	0.000	0.000	0.000	0.000
10	C	1473	TRP	0	-0.002	-0.008	25.805	-0.003	-0.003	0.000	0.000	0.000	0.000
11	C	1474	ARG	1	0.879	0.946	30.249	-0.094	-0.094	0.000	0.000	0.000	0.000
12	C	1475	ASN	0	0.043	0.001	33.539	-0.010	-0.010	0.000	0.000	0.000	0.000
13	C	1476	GLY	0	-0.016	-0.010	36.458	-0.006	-0.006	0.000	0.000	0.000	0.000
14	C	1477	LYS	1	0.919	0.960	38.376	-0.081	-0.081	0.000	0.000	0.000	0.000
15	C	1478	VAL	0	0.021	0.018	40.750	-0.003	-0.003	0.000	0.000	0.000	0.000
16	C	1479	GLY	0	-0.014	0.001	41.060	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	1480	LEU	0	0.009	0.006	39.551	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	1481	SER	0	-0.051	-0.023	38.989	0.004	0.004	0.000	0.000	0.000	0.000
19	C	1482	GLY	0	0.051	0.018	37.591	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	1483	MET	0	-0.054	-0.003	33.269	0.004	0.004	0.000	0.000	0.000	0.000
21	C	1484	ALA	0	0.025	0.025	29.826	0.003	0.003	0.000	0.000	0.000	0.000
22	C	1485	ILE	0	0.005	0.001	27.167	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	1486	ALA	0	-0.011	-0.012	23.716	0.007	0.007	0.000	0.000	0.000	0.000
24	C	1487	ASP	-1	-0.872	-0.926	22.684	0.281	0.281	0.000	0.000	0.000	0.000
25	C	1488	VAL	0	-0.014	-0.011	17.741	0.015	0.015	0.000	0.000	0.000	0.000
26	C	1489	THR	0	0.033	0.030	17.184	-0.013	-0.013	0.000	0.000	0.000	0.000
27	C	1490	LEU	0	-0.071	-0.004	12.197	0.055	0.055	0.000	0.000	0.000	0.000
28	C	1491	LEU	0	-0.007	-0.015	9.327	-0.010	-0.010	0.000	0.000	0.000	0.000
29	C	1492	SER	0	0.000	-0.017	11.869	0.040	0.040	0.000	0.000	0.000	0.000
30	C	1493	GLY	0	0.048	0.040	9.532	-0.142	-0.142	0.000	0.000	0.000	0.000
31	C	1494	PHE	0	-0.054	-0.030	4.901	0.154	0.292	-0.001	-0.018	-0.119	0.000
32	C	1495	HIS	0	0.008	-0.013	9.322	-0.215	-0.215	0.000	0.000	0.000	0.000
33	C	1496	ALA	0	0.014	-0.005	10.204	-0.015	-0.015	0.000	0.000	0.000	0.000
34	C	1497	LEU	0	-0.012	-0.008	8.637	-0.098	-0.098	0.000	0.000	0.000	0.000
35	C	1498	ARG	1	0.957	0.965	12.615	-0.078	-0.078	0.000	0.000	0.000	0.000
36	C	1499	ALA	0	0.031	0.022	14.394	0.003	0.003	0.000	0.000	0.000	0.000
37	C	1500	ASP	-1	-0.880	-0.958	13.337	0.143	0.143	0.000	0.000	0.000	0.000
38	C	1501	LEU	0	0.047	0.024	15.461	0.011	0.011	0.000	0.000	0.000	0.000
39	C	1502	GLU	-1	-0.951	-0.958	18.051	-0.026	-0.026	0.000	0.000	0.000	0.000
40	C	1503	LYS	1	0.920	0.950	16.932	0.079	0.079	0.000	0.000	0.000	0.000
41	C	1504	LEU	0	-0.003	-0.002	18.080	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	1505	THR	0	-0.041	-0.024	21.190	0.004	0.004	0.000	0.000	0.000	0.000
43	C	1506	SER	0	-0.077	-0.038	23.410	-0.008	-0.008	0.000	0.000	0.000	0.000
44	C	1507	LEU	0	-0.022	0.002	22.218	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	1508	SER	0	-0.004	-0.018	26.219	0.003	0.003	0.000	0.000	0.000	0.000
46	C	1509	ASP	-1	-0.938	-0.957	29.004	0.045	0.045	0.000	0.000	0.000	0.000
47	C	1510	ARG	1	0.872	0.954	25.936	-0.051	-0.051	0.000	0.000	0.000	0.000
48	C	1511	TYR	0	0.003	0.013	25.415	0.017	0.017	0.000	0.000	0.000	0.000
49	C	1512	VAL	0	-0.026	-0.020	22.776	0.003	0.003	0.000	0.000	0.000	0.000
50	C	1513	SER	0	-0.024	-0.030	25.922	-0.012	-0.012	0.000	0.000	0.000	0.000
51	C	1514	HIS	0	-0.032	-0.027	26.569	-0.017	-0.017	0.000	0.000	0.000	0.000
52	C	1515	PHE	0	-0.010	-0.012	19.125	0.016	0.016	0.000	0.000	0.000	0.000
53	C	1516	GLU	-1	-0.838	-0.911	22.054	0.098	0.098	0.000	0.000	0.000	0.000
54	C	1517	THR	0	-0.056	-0.027	16.983	0.020	0.020	0.000	0.000	0.000	0.000
55	C	1518	GLU	-1	-0.858	-0.914	17.174	0.160	0.160	0.000	0.000	0.000	0.000
56	C	1519	GLY	0	0.052	0.022	14.685	0.034	0.034	0.000	0.000	0.000	0.000
57	C	1520	PRO	0	-0.085	-0.041	13.476	0.000	0.000	0.000	0.000	0.000	0.000
58	C	1521	HIS	0	-0.020	0.012	15.028	0.016	0.016	0.000	0.000	0.000	0.000
59	C	1522	VAL	0	0.031	-0.005	15.952	-0.026	-0.026	0.000	0.000	0.000	0.000
60	C	1523	LEU	0	-0.016	0.001	18.963	0.005	0.005	0.000	0.000	0.000	0.000
61	C	1524	LEU	0	0.000	-0.007	19.786	-0.015	-0.015	0.000	0.000	0.000	0.000
62	C	1525	TYR	0	-0.012	-0.010	23.812	0.000	0.000	0.000	0.000	0.000	0.000
63	C	1526	PHE	0	0.019	0.009	23.548	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	1527	ASP	-1	-0.848	-0.924	29.034	0.082	0.082	0.000	0.000	0.000	0.000
65	C	1528	SER	0	-0.020	-0.022	31.826	-0.007	-0.007	0.000	0.000	0.000	0.000
66	C	1529	VAL	0	0.070	0.039	30.724	0.008	0.008	0.000	0.000	0.000	0.000
67	C	1530	PRO	0	-0.012	0.014	30.946	-0.008	-0.008	0.000	0.000	0.000	0.000
68	C	1531	THR	0	0.011	-0.021	32.865	0.007	0.007	0.000	0.000	0.000	0.000
69	C	1532	SER	0	-0.005	0.000	31.963	0.004	0.004	0.000	0.000	0.000	0.000
70	C	1533	ARG	1	0.894	0.938	25.650	-0.184	-0.184	0.000	0.000	0.000	0.000
71	C	1534	GLU	-1	-0.811	-0.899	26.966	0.113	0.113	0.000	0.000	0.000	0.000
72	C	1536	VAL	0	0.099	0.047	19.904	-0.019	-0.019	0.000	0.000	0.000	0.000
73	C	1537	GLY	0	-0.047	-0.018	16.965	0.041	0.041	0.000	0.000	0.000	0.000
74	C	1538	PHE	0	0.022	0.012	13.751	-0.040	-0.040	0.000	0.000	0.000	0.000
75	C	1539	GLU	-1	-0.792	-0.872	9.102	0.503	0.503	0.000	0.000	0.000	0.000
76	C	1540	ALA	0	0.002	0.000	9.011	-0.132	-0.132	0.000	0.000	0.000	0.000
77	C	1541	VAL	0	-0.025	-0.016	5.357	0.235	0.239	-0.001	-0.013	0.011	0.000
78	C	1542	GLN	0	-0.043	-0.026	3.251	-4.213	-2.874	0.094	-0.603	-0.830	0.006
79	C	1543	GLU	-1	-0.849	-0.894	5.131	-0.180	-0.052	-0.001	-0.003	-0.124	0.000
80	C	1544	VAL	0	-0.015	-0.015	7.909	-0.167	-0.167	0.000	0.000	0.000	0.000
81	C	1545	PRO	0	-0.031	-0.021	7.477	0.397	0.397	0.000	0.000	0.000	0.000
82	C	1546	VAL	0	0.027	0.022	8.354	-0.350	-0.350	0.000	0.000	0.000	0.000
83	C	1547	GLY	0	-0.001	0.003	10.516	-0.086	-0.086	0.000	0.000	0.000	0.000
84	C	1548	LEU	0	-0.034	-0.020	13.772	-0.103	-0.103	0.000	0.000	0.000	0.000
85	C	1549	VAL	0	-0.081	-0.046	13.709	0.074	0.074	0.000	0.000	0.000	0.000
86	C	1550	GLN	0	0.019	0.006	15.083	-0.139	-0.139	0.000	0.000	0.000	0.000
87	C	1551	PRO	0	-0.038	-0.007	15.557	0.095	0.095	0.000	0.000	0.000	0.000
88	C	1552	ALA	0	0.041	0.024	16.421	0.007	0.007	0.000	0.000	0.000	0.000
89	C	1553	SER	0	-0.012	-0.005	18.196	-0.015	-0.015	0.000	0.000	0.000	0.000
90	C	1554	ALA	0	0.040	0.019	20.130	0.021	0.021	0.000	0.000	0.000	0.000
91	C	1555	THR	0	-0.006	-0.020	21.774	-0.022	-0.022	0.000	0.000	0.000	0.000
92	C	1556	LEU	0	-0.016	0.015	25.358	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	1557	TYR	0	-0.003	-0.023	26.953	-0.013	-0.013	0.000	0.000	0.000	0.000
94	C	1558	ASP	-1	-0.824	-0.907	30.692	0.109	0.109	0.000	0.000	0.000	0.000
95	C	1559	TYR	0	-0.024	-0.017	32.367	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	1560	TYR	0	-0.017	-0.027	34.458	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	1561	ASN	0	-0.056	-0.013	36.687	-0.008	-0.008	0.000	0.000	0.000	0.000
98	C	1562	PRO	0	0.103	0.058	33.941	0.006	0.006	0.000	0.000	0.000	0.000
99	C	1563	GLU	-1	-0.957	-0.977	34.207	0.113	0.113	0.000	0.000	0.000	0.000
100	C	1564	ARG	1	0.806	0.889	35.889	-0.100	-0.100	0.000	0.000	0.000	0.000
101	C	1565	ARG	1	0.994	1.006	30.212	-0.177	-0.177	0.000	0.000	0.000	0.000
102	C	1566	CYS	0	-0.059	-0.027	28.935	0.000	0.000	0.000	0.000	0.000	0.000
103	C	1567	SER	0	-0.037	-0.008	26.012	0.011	0.011	0.000	0.000	0.000	0.000
104	C	1568	VAL	0	0.001	-0.004	22.576	-0.011	-0.011	0.000	0.000	0.000	0.000
105	C	1569	PHE	0	0.019	0.012	21.513	0.021	0.021	0.000	0.000	0.000	0.000
106	C	1570	TYR	0	-0.084	-0.066	13.903	0.017	0.017	0.000	0.000	0.000	0.000
107	C	1571	GLY	0	0.042	0.011	16.146	0.011	0.011	0.000	0.000	0.000	0.000
108	C	1572	ALA	0	0.021	0.007	11.143	0.024	0.024	0.000	0.000	0.000	0.000
109	C	1573	PRO	0	0.049	0.027	9.239	-0.129	-0.129	0.000	0.000	0.000	0.000
110	C	1574	SER	0	-0.041	-0.014	11.714	-0.130	-0.130	0.000	0.000	0.000	0.000
111	C	1575	LYS	1	0.885	0.941	13.115	-0.771	-0.771	0.000	0.000	0.000	0.000
112	C	1576	SER	0	0.049	0.027	15.604	-0.016	-0.016	0.000	0.000	0.000	0.000
113	C	1577	ARG	1	0.958	0.976	18.651	-0.294	-0.294	0.000	0.000	0.000	0.000
114	C	1578	LEU	0	0.008	-0.001	20.552	0.006	0.006	0.000	0.000	0.000	0.000
115	C	1579	LEU	0	0.053	0.017	21.693	0.015	0.015	0.000	0.000	0.000	0.000
116	C	1580	ALA	0	-0.054	-0.009	23.585	-0.022	-0.022	0.000	0.000	0.000	0.000
117	C	1581	THR	0	-0.004	-0.013	25.383	-0.010	-0.010	0.000	0.000	0.000	0.000
118	C	1582	LEU	0	0.004	-0.004	29.112	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	1583	CYS	0	-0.055	-0.030	32.289	0.004	0.004	0.000	0.000	0.000	0.000
120	C	1584	SER	0	0.006	0.001	35.165	0.001	0.001	0.000	0.000	0.000	0.000
121	C	1585	ALA	0	0.002	0.002	38.773	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	1586	GLU	-1	-0.947	-0.964	39.685	0.103	0.103	0.000	0.000	0.000	0.000
123	C	1587	VAL	0	0.007	0.015	38.626	0.003	0.003	0.000	0.000	0.000	0.000
124	C	1589	GLN	0	0.039	0.012	33.177	-0.009	-0.009	0.000	0.000	0.000	0.000
125	C	1590	CYS	0	-0.025	-0.003	28.471	0.016	0.016	0.000	0.000	0.000	0.000
126	C	1591	ALA	0	0.047	0.014	27.753	-0.011	-0.011	0.000	0.000	0.000	0.000
127	C	1592	GLU	-1	-0.934	-0.968	22.068	0.382	0.382	0.000	0.000	0.000	0.000
128	C	1593	GLY	0	0.061	0.032	23.898	-0.017	-0.017	0.000	0.000	0.000	0.000
129	C	1594	LYS	1	0.855	0.917	19.011	-0.333	-0.333	0.000	0.000	0.000	0.000
130	C	1595	CYS	0	-0.031	-0.002	22.616	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	1596	PRO	0	-0.044	-0.018	25.866	-0.012	-0.012	0.000	0.000	0.000	0.000
132	C	1597	ARG	1	0.986	0.999	28.687	-0.110	-0.110	0.000	0.000	0.000	0.000
133	C	1598	GLN	0	0.015	-0.001	28.539	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	1599	ARG	1	0.907	0.974	32.466	-0.078	-0.078	0.000	0.000	0.000	0.000
135	C	1600	ARG	1	0.928	0.955	34.783	-0.058	-0.058	0.000	0.000	0.000	0.000
136	C	1601	ALA	0	-0.038	-0.031	37.518	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	1602	LEU	0	0.033	0.026	39.059	-0.004	-0.004	0.000	0.000	0.000	0.000
138	C	1603	GLU	-1	-0.883	-0.921	37.262	0.041	0.041	0.000	0.000	0.000	0.000
139	C	1604	ARG	1	0.904	0.945	31.067	-0.064	-0.064	0.000	0.000	0.000	0.000
140	C	1605	GLY	0	0.052	0.018	37.448	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	1606	LEU	0	-0.036	-0.022	33.207	0.001	0.001	0.000	0.000	0.000	0.000
142	C	1607	GLN	0	-0.035	-0.014	37.923	0.000	0.000	0.000	0.000	0.000	0.000
143	C	1608	ASP	-1	-0.868	-0.923	41.075	0.039	0.039	0.000	0.000	0.000	0.000
144	C	1609	GLU	-1	-0.983	-1.003	43.750	0.031	0.031	0.000	0.000	0.000	0.000
145	C	1610	ASP	-1	-0.926	-0.957	44.603	0.044	0.044	0.000	0.000	0.000	0.000
146	C	1611	GLY	0	0.044	0.041	45.928	0.000	0.000	0.000	0.000	0.000	0.000
147	C	1612	TYR	0	-0.065	-0.047	39.883	0.004	0.004	0.000	0.000	0.000	0.000
148	C	1613	ARG	1	0.794	0.881	41.718	-0.055	-0.055	0.000	0.000	0.000	0.000
149	C	1614	MET	0	0.112	0.057	43.462	0.003	0.003	0.000	0.000	0.000	0.000
150	C	1615	LYS	1	0.942	0.970	43.503	-0.049	-0.049	0.000	0.000	0.000	0.000
151	C	1616	PHE	0	-0.011	-0.005	35.655	0.004	0.004	0.000	0.000	0.000	0.000
152	C	1617	ALA	0	0.014	-0.005	40.595	0.005	0.005	0.000	0.000	0.000	0.000
153	C	1618	CYS	0	-0.070	-0.018	42.722	0.002	0.002	0.000	0.000	0.000	0.000
154	C	1619	TYR	0	-0.041	-0.012	43.082	0.001	0.001	0.000	0.000	0.000	0.000
155	C	1620	TYR	0	0.023	0.019	32.854	0.006	0.006	0.000	0.000	0.000	0.000
156	C	1621	PRO	0	-0.073	-0.046	35.033	-0.004	-0.004	0.000	0.000	0.000	0.000
157	C	1622	ARG	1	0.936	0.981	37.130	-0.090	-0.090	0.000	0.000	0.000	0.000
158	C	1623	VAL	0	-0.049	-0.027	38.906	0.006	0.006	0.000	0.000	0.000	0.000
159	C	1624	GLU	-1	-0.900	-0.933	40.462	0.100	0.100	0.000	0.000	0.000	0.000
160	C	1625	TYR	0	0.004	0.013	37.213	-0.007	-0.007	0.000	0.000	0.000	0.000
161	C	1626	GLY	0	0.028	-0.015	42.358	0.002	0.002	0.000	0.000	0.000	0.000
162	C	1627	PHE	0	0.029	0.014	43.453	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	1628	GLN	0	0.043	0.042	43.910	0.002	0.002	0.000	0.000	0.000	0.000
164	C	1629	VAL	0	-0.001	-0.004	41.879	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	1630	LYS	1	0.988	0.993	44.033	-0.052	-0.052	0.000	0.000	0.000	0.000
166	C	1631	VAL	0	0.019	0.007	39.228	0.002	0.002	0.000	0.000	0.000	0.000
167	C	1632	LEU	0	-0.066	-0.026	42.491	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	1633	ARG	1	0.882	0.910	40.928	-0.071	-0.071	0.000	0.000	0.000	0.000
169	C	1634	GLU	-1	-0.891	-0.938	33.219	0.108	0.108	0.000	0.000	0.000	0.000
170	C	1635	ASP	-1	-0.872	-0.920	36.376	0.089	0.089	0.000	0.000	0.000	0.000
171	C	1636	SER	0	-0.056	-0.038	31.406	0.009	0.009	0.000	0.000	0.000	0.000
172	C	1637	ARG	1	0.984	0.990	32.398	-0.114	-0.114	0.000	0.000	0.000	0.000
173	C	1638	ALA	0	0.030	0.024	29.922	0.008	0.008	0.000	0.000	0.000	0.000
174	C	1639	ALA	0	-0.005	0.007	25.533	0.004	0.004	0.000	0.000	0.000	0.000
175	C	1640	PHE	0	-0.019	-0.018	27.220	0.013	0.013	0.000	0.000	0.000	0.000
176	C	1641	ARG	1	0.818	0.880	28.094	-0.147	-0.147	0.000	0.000	0.000	0.000
177	C	1642	LEU	0	-0.010	-0.015	31.684	0.004	0.004	0.000	0.000	0.000	0.000
178	C	1643	PHE	0	0.015	0.009	33.191	-0.005	-0.005	0.000	0.000	0.000	0.000
179	C	1644	GLU	-1	-0.792	-0.856	37.691	0.079	0.079	0.000	0.000	0.000	0.000
180	C	1645	THR	0	-0.051	-0.036	40.801	-0.004	-0.004	0.000	0.000	0.000	0.000
181	C	1646	LYS	1	1.007	1.006	43.560	-0.054	-0.054	0.000	0.000	0.000	0.000
182	C	1647	ILE	0	-0.043	-0.008	46.502	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	1648	THR	0	-0.060	-0.027	48.114	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	1649	GLN	0	-0.028	-0.033	49.144	-0.004	-0.004	0.000	0.000	0.000	0.000
185	C	1650	VAL	0	-0.030	-0.015	48.725	0.003	0.003	0.000	0.000	0.000	0.000
186	C	1651	LEU	0	-0.053	-0.013	46.559	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	1652	HIS	0	-0.015	-0.021	46.020	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	1653	PHE	0	0.007	0.000	46.579	0.003	0.003	0.000	0.000	0.000	0.000
189	C	1654	THR	0	0.011	0.020	44.969	-0.003	-0.003	0.000	0.000	0.000	0.000
190	C	1655	LYS	1	0.882	0.944	41.201	-0.108	-0.108	0.000	0.000	0.000	0.000
191	C	1656	ASP	-1	-0.820	-0.905	46.454	0.073	0.073	0.000	0.000	0.000	0.000
192	C	1657	VAL	0	0.030	0.018	48.788	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	1658	LYS	1	0.905	0.957	51.593	-0.061	-0.061	0.000	0.000	0.000	0.000
194	C	1659	ALA	0	0.021	0.025	48.872	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	1660	ALA	0	-0.012	-0.015	50.875	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	1661	ALA	0	0.023	0.001	51.415	0.002	0.002	0.000	0.000	0.000	0.000
197	C	1662	ASN	0	-0.071	-0.053	51.607	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	1663	GLN	0	0.052	0.045	49.647	0.002	0.002	0.000	0.000	0.000	0.000
199	C	1664	MET	0	0.023	0.008	46.619	0.001	0.001	0.000	0.000	0.000	0.000
200	C	1665	ARG	1	0.798	0.885	43.263	-0.076	-0.076	0.000	0.000	0.000	0.000
201	C	1666	ASN	0	0.062	0.043	39.210	-0.004	-0.004	0.000	0.000	0.000	0.000
202	C	1667	PHE	0	0.009	-0.010	37.149	0.002	0.002	0.000	0.000	0.000	0.000
203	C	1668	LEU	0	0.008	0.008	33.044	0.001	0.001	0.000	0.000	0.000	0.000
204	C	1669	VAL	0	0.016	-0.001	29.034	0.003	0.003	0.000	0.000	0.000	0.000
205	C	1670	ARG	1	1.009	1.005	20.855	-0.328	-0.328	0.000	0.000	0.000	0.000
206	C	1671	ALA	0	0.030	0.006	25.777	-0.002	-0.002	0.000	0.000	0.000	0.000
207	C	1672	SER	0	-0.026	-0.012	21.037	-0.010	-0.010	0.000	0.000	0.000	0.000
208	C	1674	ARG	1	1.020	1.006	22.101	-0.197	-0.197	0.000	0.000	0.000	0.000
209	C	1675	LEU	0	-0.035	-0.007	26.037	-0.012	-0.012	0.000	0.000	0.000	0.000
210	C	1676	ARG	1	0.906	0.961	29.472	-0.063	-0.063	0.000	0.000	0.000	0.000
211	C	1677	LEU	0	-0.019	-0.006	32.217	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	1678	GLU	-1	-0.858	-0.915	35.672	0.059	0.059	0.000	0.000	0.000	0.000
213	C	1679	PRO	0	0.059	0.010	38.239	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	1680	GLY	0	-0.037	-0.026	41.116	-0.004	-0.004	0.000	0.000	0.000	0.000
215	C	1681	LYS	1	0.887	0.953	41.615	-0.052	-0.052	0.000	0.000	0.000	0.000
216	C	1682	GLU	-1	-0.853	-0.929	43.642	0.055	0.055	0.000	0.000	0.000	0.000
217	C	1683	TYR	0	-0.008	-0.006	38.092	0.000	0.000	0.000	0.000	0.000	0.000
218	C	1684	LEU	0	0.006	0.006	41.732	0.000	0.000	0.000	0.000	0.000	0.000
219	C	1685	ILE	0	-0.033	-0.035	37.848	0.004	0.004	0.000	0.000	0.000	0.000
220	C	1686	MET	0	-0.017	-0.006	39.080	-0.003	-0.003	0.000	0.000	0.000	0.000
221	C	1687	GLY	0	0.045	0.025	37.444	0.006	0.006	0.000	0.000	0.000	0.000
222	C	1688	LEU	0	0.054	0.042	35.078	-0.006	-0.006	0.000	0.000	0.000	0.000
223	C	1689	ASP	-1	-0.813	-0.923	37.912	0.097	0.097	0.000	0.000	0.000	0.000
224	C	1690	GLY	0	-0.035	-0.012	37.450	0.007	0.007	0.000	0.000	0.000	0.000
225	C	1691	ALA	0	-0.048	-0.047	37.894	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	1692	THR	0	-0.017	0.004	35.760	-0.003	-0.003	0.000	0.000	0.000	0.000
227	C	1693	TYR	0	-0.004	-0.019	39.087	-0.004	-0.004	0.000	0.000	0.000	0.000
228	C	1694	ASP	-1	-0.852	-0.921	41.226	0.096	0.096	0.000	0.000	0.000	0.000
229	C	1695	LEU	0	-0.058	-0.053	41.157	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	1696	GLU	-1	-0.956	-0.966	44.462	0.069	0.069	0.000	0.000	0.000	0.000
231	C	1697	GLY	0	-0.021	-0.005	46.442	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	1698	HIS	0	-0.068	-0.037	46.213	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	1699	PRO	0	0.012	0.004	43.892	0.005	0.005	0.000	0.000	0.000	0.000
234	C	1700	GLN	0	0.019	0.023	37.753	-0.006	-0.006	0.000	0.000	0.000	0.000
235	C	1701	TYR	0	0.001	0.000	38.259	0.003	0.003	0.000	0.000	0.000	0.000
236	C	1702	LEU	0	-0.032	-0.017	30.403	0.003	0.003	0.000	0.000	0.000	0.000
237	C	1703	LEU	0	-0.031	-0.005	32.331	-0.002	-0.002	0.000	0.000	0.000	0.000
238	C	1704	ASP	-1	-0.892	-0.950	29.449	0.176	0.176	0.000	0.000	0.000	0.000
239	C	1705	SER	0	-0.048	-0.039	27.380	-0.005	-0.005	0.000	0.000	0.000	0.000
240	C	1706	ASN	0	0.022	0.012	29.725	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	1707	SER	0	0.022	0.020	32.938	-0.011	-0.011	0.000	0.000	0.000	0.000
242	C	1708	TRP	0	-0.127	-0.075	34.291	0.002	0.002	0.000	0.000	0.000	0.000
243	C	1709	ILE	0	-0.005	-0.007	33.129	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	1710	GLU	-1	-0.791	-0.881	36.342	0.062	0.062	0.000	0.000	0.000	0.000
245	C	1711	GLU	-1	-0.950	-0.971	38.963	0.055	0.055	0.000	0.000	0.000	0.000
246	C	1712	MET	0	-0.002	0.011	40.952	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	1713	PRO	0	-0.008	0.006	44.653	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	1714	SER	0	0.046	0.011	46.271	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	1715	GLU	-1	-0.803	-0.913	49.551	0.024	0.024	0.000	0.000	0.000	0.000
250	C	1716	ARG	1	0.972	0.984	50.283	-0.021	-0.021	0.000	0.000	0.000	0.000
251	C	1717	LEU	0	-0.059	-0.031	44.675	-0.002	-0.002	0.000	0.000	0.000	0.000
252	C	1718	CYS	0	-0.057	-0.028	47.297	0.004	0.004	0.000	0.000	0.000	0.000
253	C	1719	ARG	1	0.954	0.969	49.897	-0.021	-0.021	0.000	0.000	0.000	0.000
254	C	1720	SER	0	-0.080	-0.057	48.023	-0.002	-0.002	0.000	0.000	0.000	0.000
255	C	1721	THR	0	0.032	-0.011	49.417	0.001	0.001	0.000	0.000	0.000	0.000
256	C	1722	ARG	1	0.932	0.980	43.246	-0.021	-0.021	0.000	0.000	0.000	0.000
257	C	1723	GLN	0	0.132	0.096	44.725	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	1724	ARG	1	0.880	0.944	46.743	-0.017	-0.017	0.000	0.000	0.000	0.000
259	C	1725	ALA	0	0.028	0.017	50.454	0.000	0.000	0.000	0.000	0.000	0.000
260	C	1726	ALA	0	0.104	0.053	46.372	0.001	0.001	0.000	0.000	0.000	0.000
261	C	1728	ALA	0	0.010	0.002	48.368	0.002	0.002	0.000	0.000	0.000	0.000
262	C	1729	GLN	0	0.103	0.061	46.596	0.001	0.001	0.000	0.000	0.000	0.000
263	C	1730	LEU	0	-0.087	-0.048	43.500	0.002	0.002	0.000	0.000	0.000	0.000
264	C	1731	ASN	0	-0.031	-0.022	47.694	0.004	0.004	0.000	0.000	0.000	0.000
265	C	1732	ASP	-1	-0.936	-0.966	50.517	0.038	0.038	0.000	0.000	0.000	0.000
266	C	1733	PHE	0	0.040	0.013	44.994	0.002	0.002	0.000	0.000	0.000	0.000
267	C	1734	LEU	0	-0.053	-0.021	46.681	0.002	0.002	0.000	0.000	0.000	0.000
268	C	1735	GLN	0	0.023	-0.003	49.419	0.002	0.002	0.000	0.000	0.000	0.000
269	C	1736	GLU	-1	-0.915	-0.941	52.625	0.043	0.043	0.000	0.000	0.000	0.000
270	C	1737	TYR	0	-0.021	-0.030	45.948	0.001	0.001	0.000	0.000	0.000	0.000
271	C	1738	GLY	0	-0.025	-0.011	50.910	0.001	0.001	0.000	0.000	0.000	0.000
272	C	1739	THR	0	-0.063	-0.020	51.823	0.000	0.000	0.000	0.000	0.000	0.000
273	C	1740	GLN	0	-0.063	-0.027	52.618	-0.002	-0.002	0.000	0.000	0.000	0.000
274	C	1741	GLY	0	0.040	0.030	51.786	0.000	0.000	0.000	0.000	0.000	0.000
275	C	1743	GLN	0	-0.027	-0.038	49.055	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	1744	VAL	0	0.035	0.031	52.605	-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)