FMO DATABASE

FMODB ID: QV31Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3450178.488286
FMO2-HF: Nuclear repulsion	3335864.579468
FMO2-HF: Total energy	-114313.908818
FMO2-MP2: Total energy	-114639.091869

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.
-5.358	-1.79	0.207	-1.768	-2.007	0.011

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 : -0.029 / q_NPA : -0.020

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	-0.039	-0.008	3.806	0.011	1.996	-0.024	-1.085	-0.875	0.003
4	C	1467	HIS	0	0.034	0.019	6.504	-0.356	-0.356	0.000	0.000	0.000	0.000
5	C	1468	TYR	0	0.004	-0.002	10.108	0.081	0.081	0.000	0.000	0.000	0.000
6	C	1469	THR	0	-0.043	-0.041	13.327	-0.090	-0.090	0.000	0.000	0.000	0.000
7	C	1470	VAL	0	0.006	0.020	16.895	0.015	0.015	0.000	0.000	0.000	0.000
8	C	1471	CYS	0	-0.126	-0.062	19.783	-0.014	-0.014	0.000	0.000	0.000	0.000
9	C	1472	ILE	0	0.019	0.016	23.299	0.009	0.009	0.000	0.000	0.000	0.000
10	C	1473	TRP	0	0.063	0.018	25.572	-0.001	-0.001	0.000	0.000	0.000	0.000
11	C	1474	ARG	1	0.879	0.942	30.184	-0.089	-0.089	0.000	0.000	0.000	0.000
12	C	1475	ASN	0	0.045	0.005	33.472	-0.005	-0.005	0.000	0.000	0.000	0.000
13	C	1476	GLY	0	-0.013	-0.009	36.395	-0.005	-0.005	0.000	0.000	0.000	0.000
14	C	1477	LYS	1	0.933	0.966	38.307	-0.075	-0.075	0.000	0.000	0.000	0.000
15	C	1478	VAL	0	0.015	0.014	40.682	-0.003	-0.003	0.000	0.000	0.000	0.000
16	C	1479	GLY	0	-0.015	0.000	40.990	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	1480	LEU	0	0.021	0.016	39.473	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	1481	SER	0	-0.054	-0.023	38.917	0.003	0.003	0.000	0.000	0.000	0.000
19	C	1482	GLY	0	0.036	0.007	37.522	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	1483	MET	0	-0.036	0.006	33.294	0.004	0.004	0.000	0.000	0.000	0.000
21	C	1484	ALA	0	0.012	0.018	29.851	0.002	0.002	0.000	0.000	0.000	0.000
22	C	1485	ILE	0	0.009	0.003	27.197	-0.003	-0.003	0.000	0.000	0.000	0.000
23	C	1486	ALA	0	-0.011	-0.012	23.668	0.007	0.007	0.000	0.000	0.000	0.000
24	C	1487	ASP	-1	-0.811	-0.876	23.039	0.248	0.248	0.000	0.000	0.000	0.000
25	C	1488	VAL	0	-0.006	-0.006	17.795	0.014	0.014	0.000	0.000	0.000	0.000
26	C	1489	THR	0	0.020	0.024	17.228	-0.012	-0.012	0.000	0.000	0.000	0.000
27	C	1490	LEU	0	-0.058	-0.009	12.194	0.047	0.047	0.000	0.000	0.000	0.000
28	C	1491	LEU	0	-0.009	-0.018	9.412	-0.010	-0.010	0.000	0.000	0.000	0.000
29	C	1492	SER	0	0.007	-0.011	11.869	0.047	0.047	0.000	0.000	0.000	0.000
30	C	1493	GLY	0	0.041	0.033	9.533	-0.130	-0.130	0.000	0.000	0.000	0.000
31	C	1494	PHE	0	-0.051	-0.025	4.818	0.235	0.235	0.000	0.000	0.000	0.000
32	C	1495	HIS	0	0.000	-0.011	9.293	-0.189	-0.189	0.000	0.000	0.000	0.000
33	C	1496	ALA	0	0.013	-0.005	10.188	-0.025	-0.025	0.000	0.000	0.000	0.000
34	C	1497	LEU	0	-0.020	-0.004	8.585	-0.087	-0.087	0.000	0.000	0.000	0.000
35	C	1498	ARG	1	0.936	0.937	12.672	-0.065	-0.065	0.000	0.000	0.000	0.000
36	C	1499	ALA	0	0.007	0.015	14.432	0.004	0.004	0.000	0.000	0.000	0.000
37	C	1500	ASP	-1	-0.844	-0.939	13.413	0.165	0.165	0.000	0.000	0.000	0.000
38	C	1501	LEU	0	0.059	0.029	15.544	0.010	0.010	0.000	0.000	0.000	0.000
39	C	1502	GLU	-1	-0.866	-0.921	18.135	-0.036	-0.036	0.000	0.000	0.000	0.000
40	C	1503	LYS	1	0.826	0.906	17.035	0.051	0.051	0.000	0.000	0.000	0.000
41	C	1504	LEU	0	0.009	0.008	18.022	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	1505	THR	0	-0.047	-0.020	21.289	0.002	0.002	0.000	0.000	0.000	0.000
43	C	1506	SER	0	-0.062	-0.043	23.442	-0.007	-0.007	0.000	0.000	0.000	0.000
44	C	1507	LEU	0	-0.039	-0.002	22.611	-0.008	-0.008	0.000	0.000	0.000	0.000
45	C	1508	SER	0	-0.002	-0.012	26.318	0.002	0.002	0.000	0.000	0.000	0.000
46	C	1509	ASP	-1	-0.942	-0.966	29.162	0.045	0.045	0.000	0.000	0.000	0.000
47	C	1510	ARG	1	0.839	0.942	25.975	-0.052	-0.052	0.000	0.000	0.000	0.000
48	C	1511	TYR	0	0.003	0.013	25.621	0.015	0.015	0.000	0.000	0.000	0.000
49	C	1512	VAL	0	-0.034	-0.023	22.822	0.002	0.002	0.000	0.000	0.000	0.000
50	C	1513	SER	0	0.006	-0.047	25.922	-0.013	-0.013	0.000	0.000	0.000	0.000
51	C	1514	HIS	0	-0.039	-0.025	26.576	-0.015	-0.015	0.000	0.000	0.000	0.000
52	C	1515	PHE	0	-0.005	-0.010	18.967	0.014	0.014	0.000	0.000	0.000	0.000
53	C	1516	GLU	-1	-0.802	-0.875	21.989	0.083	0.083	0.000	0.000	0.000	0.000
54	C	1517	THR	0	-0.078	-0.035	16.840	0.022	0.022	0.000	0.000	0.000	0.000
55	C	1518	GLU	-1	-0.857	-0.921	17.190	0.124	0.124	0.000	0.000	0.000	0.000
56	C	1519	GLY	0	0.054	0.021	14.652	0.032	0.032	0.000	0.000	0.000	0.000
57	C	1520	PRO	0	-0.059	-0.029	13.520	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	1521	HIS	0	-0.070	-0.025	14.988	0.011	0.011	0.000	0.000	0.000	0.000
59	C	1522	VAL	0	0.030	-0.003	15.899	-0.025	-0.025	0.000	0.000	0.000	0.000
60	C	1523	LEU	0	-0.020	0.003	18.963	0.005	0.005	0.000	0.000	0.000	0.000
61	C	1524	LEU	0	0.001	-0.009	19.757	-0.013	-0.013	0.000	0.000	0.000	0.000
62	C	1525	TYR	0	-0.005	-0.004	23.812	0.002	0.002	0.000	0.000	0.000	0.000
63	C	1526	PHE	0	0.031	0.014	23.529	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	1527	ASP	-1	-0.837	-0.897	29.034	0.077	0.077	0.000	0.000	0.000	0.000
65	C	1528	SER	0	-0.014	-0.022	31.826	-0.007	-0.007	0.000	0.000	0.000	0.000
66	C	1529	VAL	0	0.054	0.030	30.561	0.007	0.007	0.000	0.000	0.000	0.000
67	C	1530	PRO	0	-0.023	0.015	30.916	-0.007	-0.007	0.000	0.000	0.000	0.000
68	C	1531	THR	0	0.008	-0.019	32.803	0.006	0.006	0.000	0.000	0.000	0.000
69	C	1532	SER	0	-0.016	-0.001	31.918	0.003	0.003	0.000	0.000	0.000	0.000
70	C	1533	ARG	1	0.833	0.914	25.688	-0.170	-0.170	0.000	0.000	0.000	0.000
71	C	1534	GLU	-1	-0.805	-0.905	27.104	0.106	0.106	0.000	0.000	0.000	0.000
72	C	1536	VAL	0	0.092	0.043	20.041	-0.016	-0.016	0.000	0.000	0.000	0.000
73	C	1537	GLY	0	-0.044	-0.017	17.102	0.036	0.036	0.000	0.000	0.000	0.000
74	C	1538	PHE	0	0.023	0.011	13.616	-0.035	-0.035	0.000	0.000	0.000	0.000
75	C	1539	GLU	-1	-0.802	-0.860	8.807	0.600	0.600	0.000	0.000	0.000	0.000
76	C	1540	ALA	0	-0.006	-0.004	9.011	-0.114	-0.114	0.000	0.000	0.000	0.000
77	C	1541	VAL	0	-0.011	-0.010	5.356	0.154	0.156	-0.001	-0.015	0.014	0.000
78	C	1542	GLN	0	-0.046	-0.024	3.029	-3.984	-2.530	0.233	-0.664	-1.024	0.008
79	C	1543	GLU	-1	-0.853	-0.903	5.098	-0.174	-0.047	-0.001	-0.004	-0.122	0.000
80	C	1544	VAL	0	-0.022	-0.018	7.869	-0.149	-0.149	0.000	0.000	0.000	0.000
81	C	1545	PRO	0	-0.031	-0.023	7.543	0.395	0.395	0.000	0.000	0.000	0.000
82	C	1546	VAL	0	0.027	0.021	8.450	-0.315	-0.315	0.000	0.000	0.000	0.000
83	C	1547	GLY	0	-0.005	0.003	10.516	-0.078	-0.078	0.000	0.000	0.000	0.000
84	C	1548	LEU	0	-0.032	-0.024	13.827	-0.097	-0.097	0.000	0.000	0.000	0.000
85	C	1549	VAL	0	-0.061	-0.033	13.584	0.068	0.068	0.000	0.000	0.000	0.000
86	C	1550	GLN	0	-0.002	-0.008	15.019	-0.120	-0.120	0.000	0.000	0.000	0.000
87	C	1551	PRO	0	-0.033	-0.004	15.491	0.085	0.085	0.000	0.000	0.000	0.000
88	C	1552	ALA	0	0.033	0.024	16.268	0.006	0.006	0.000	0.000	0.000	0.000
89	C	1553	SER	0	0.018	0.006	18.121	-0.017	-0.017	0.000	0.000	0.000	0.000
90	C	1554	ALA	0	0.000	-0.001	20.015	0.018	0.018	0.000	0.000	0.000	0.000
91	C	1555	THR	0	-0.005	-0.013	21.698	-0.018	-0.018	0.000	0.000	0.000	0.000
92	C	1556	LEU	0	-0.022	0.015	25.281	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	1557	TYR	0	-0.007	-0.043	26.765	-0.013	-0.013	0.000	0.000	0.000	0.000
94	C	1558	ASP	-1	-0.793	-0.885	30.616	0.099	0.099	0.000	0.000	0.000	0.000
95	C	1559	TYR	0	-0.026	-0.026	32.454	0.000	0.000	0.000	0.000	0.000	0.000
96	C	1560	TYR	0	-0.024	-0.030	34.458	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	1561	ASN	0	-0.080	-0.036	36.630	-0.007	-0.007	0.000	0.000	0.000	0.000
98	C	1562	PRO	0	0.094	0.048	33.830	0.006	0.006	0.000	0.000	0.000	0.000
99	C	1563	GLU	-1	-0.869	-0.922	34.130	0.101	0.101	0.000	0.000	0.000	0.000
100	C	1564	ARG	1	0.730	0.852	35.812	-0.091	-0.091	0.000	0.000	0.000	0.000
101	C	1565	ARG	1	0.979	0.998	29.757	-0.164	-0.164	0.000	0.000	0.000	0.000
102	C	1566	CYS	0	-0.060	-0.027	28.965	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	1567	SER	0	-0.029	-0.012	26.022	0.011	0.011	0.000	0.000	0.000	0.000
104	C	1568	VAL	0	-0.010	-0.005	22.790	-0.009	-0.009	0.000	0.000	0.000	0.000
105	C	1569	PHE	0	0.029	0.016	21.273	0.019	0.019	0.000	0.000	0.000	0.000
106	C	1570	TYR	0	-0.087	-0.061	13.755	0.014	0.014	0.000	0.000	0.000	0.000
107	C	1571	GLY	0	0.051	0.015	16.079	0.010	0.010	0.000	0.000	0.000	0.000
108	C	1572	ALA	0	0.018	0.007	10.962	0.023	0.023	0.000	0.000	0.000	0.000
109	C	1573	PRO	0	0.056	0.031	9.258	-0.108	-0.108	0.000	0.000	0.000	0.000
110	C	1574	SER	0	-0.031	-0.011	11.672	-0.115	-0.115	0.000	0.000	0.000	0.000
111	C	1575	LYS	1	0.868	0.935	13.154	-0.695	-0.695	0.000	0.000	0.000	0.000
112	C	1576	SER	0	0.060	0.034	15.558	-0.012	-0.012	0.000	0.000	0.000	0.000
113	C	1577	ARG	1	0.954	0.974	18.593	-0.275	-0.275	0.000	0.000	0.000	0.000
114	C	1578	LEU	0	0.011	0.001	20.491	0.005	0.005	0.000	0.000	0.000	0.000
115	C	1579	LEU	0	0.041	0.013	21.791	0.013	0.013	0.000	0.000	0.000	0.000
116	C	1580	ALA	0	-0.038	-0.005	23.528	-0.020	-0.020	0.000	0.000	0.000	0.000
117	C	1581	THR	0	-0.019	-0.019	25.334	-0.009	-0.009	0.000	0.000	0.000	0.000
118	C	1582	LEU	0	0.005	-0.001	29.061	0.000	0.000	0.000	0.000	0.000	0.000
119	C	1583	CYS	0	-0.044	-0.029	32.242	0.004	0.004	0.000	0.000	0.000	0.000
120	C	1584	SER	0	-0.008	-0.008	35.115	0.001	0.001	0.000	0.000	0.000	0.000
121	C	1585	ALA	0	-0.001	-0.006	38.724	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	1586	GLU	-1	-0.944	-0.958	39.630	0.094	0.094	0.000	0.000	0.000	0.000
123	C	1587	VAL	0	0.007	0.013	38.583	0.003	0.003	0.000	0.000	0.000	0.000
124	C	1589	GLN	0	0.037	0.018	33.351	-0.009	-0.009	0.000	0.000	0.000	0.000
125	C	1590	CYS	0	-0.017	0.000	28.401	0.014	0.014	0.000	0.000	0.000	0.000
126	C	1591	ALA	0	0.056	0.016	27.819	-0.010	-0.010	0.000	0.000	0.000	0.000
127	C	1592	GLU	-1	-0.805	-0.884	22.272	0.344	0.344	0.000	0.000	0.000	0.000
128	C	1593	GLY	0	0.048	0.030	23.865	-0.016	-0.016	0.000	0.000	0.000	0.000
129	C	1594	LYS	1	0.875	0.930	19.228	-0.302	-0.302	0.000	0.000	0.000	0.000
130	C	1595	CYS	0	-0.061	-0.011	22.602	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	1596	PRO	0	-0.046	-0.017	25.903	-0.011	-0.011	0.000	0.000	0.000	0.000
132	C	1597	ARG	1	0.979	0.995	28.702	-0.102	-0.102	0.000	0.000	0.000	0.000
133	C	1598	GLN	0	0.017	0.003	29.005	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	1599	ARG	1	0.901	0.972	32.476	-0.068	-0.068	0.000	0.000	0.000	0.000
135	C	1600	ARG	1	0.842	0.884	34.796	-0.050	-0.050	0.000	0.000	0.000	0.000
136	C	1601	ALA	0	-0.049	-0.037	37.527	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	1602	LEU	0	0.023	0.022	39.073	-0.003	-0.003	0.000	0.000	0.000	0.000
138	C	1603	GLU	-1	-0.869	-0.887	37.195	0.039	0.039	0.000	0.000	0.000	0.000
139	C	1604	ARG	1	0.906	0.943	30.928	-0.056	-0.056	0.000	0.000	0.000	0.000
140	C	1605	GLY	0	0.053	0.019	37.453	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	1606	LEU	0	-0.036	-0.022	33.231	0.001	0.001	0.000	0.000	0.000	0.000
142	C	1607	GLN	0	-0.014	0.000	37.944	0.001	0.001	0.000	0.000	0.000	0.000
143	C	1608	ASP	-1	-0.816	-0.886	41.045	0.036	0.036	0.000	0.000	0.000	0.000
144	C	1609	GLU	-1	-0.960	-0.993	43.775	0.028	0.028	0.000	0.000	0.000	0.000
145	C	1610	ASP	-1	-0.838	-0.902	44.548	0.041	0.041	0.000	0.000	0.000	0.000
146	C	1611	GLY	0	0.068	0.045	45.913	0.000	0.000	0.000	0.000	0.000	0.000
147	C	1612	TYR	0	-0.109	-0.086	39.996	0.004	0.004	0.000	0.000	0.000	0.000
148	C	1613	ARG	1	0.806	0.884	41.367	-0.051	-0.051	0.000	0.000	0.000	0.000
149	C	1614	MET	0	0.102	0.053	43.494	0.003	0.003	0.000	0.000	0.000	0.000
150	C	1615	LYS	1	0.825	0.903	43.536	-0.043	-0.043	0.000	0.000	0.000	0.000
151	C	1616	PHE	0	-0.010	-0.005	35.606	0.004	0.004	0.000	0.000	0.000	0.000
152	C	1617	ALA	0	0.014	-0.005	40.632	0.004	0.004	0.000	0.000	0.000	0.000
153	C	1618	CYS	0	-0.088	-0.014	42.756	0.002	0.002	0.000	0.000	0.000	0.000
154	C	1619	TYR	0	-0.025	-0.006	43.126	0.001	0.001	0.000	0.000	0.000	0.000
155	C	1620	TYR	0	0.022	0.022	32.873	0.006	0.006	0.000	0.000	0.000	0.000
156	C	1621	PRO	0	-0.073	-0.046	35.063	-0.004	-0.004	0.000	0.000	0.000	0.000
157	C	1622	ARG	1	0.831	0.916	37.171	-0.083	-0.083	0.000	0.000	0.000	0.000
158	C	1623	VAL	0	-0.042	-0.022	38.943	0.005	0.005	0.000	0.000	0.000	0.000
159	C	1624	GLU	-1	-0.841	-0.899	40.594	0.091	0.091	0.000	0.000	0.000	0.000
160	C	1625	TYR	0	0.002	0.013	37.216	-0.006	-0.006	0.000	0.000	0.000	0.000
161	C	1626	GLY	0	0.037	-0.007	42.384	0.002	0.002	0.000	0.000	0.000	0.000
162	C	1627	PHE	0	0.024	0.013	43.241	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	1628	GLN	0	0.031	0.023	43.925	0.002	0.002	0.000	0.000	0.000	0.000
164	C	1629	VAL	0	0.001	-0.005	41.794	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	1630	LYS	1	0.920	0.949	44.037	-0.047	-0.047	0.000	0.000	0.000	0.000
166	C	1631	VAL	0	0.018	0.009	39.131	0.002	0.002	0.000	0.000	0.000	0.000
167	C	1632	LEU	0	-0.045	-0.010	42.478	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	1633	ARG	1	0.879	0.916	40.818	-0.066	-0.066	0.000	0.000	0.000	0.000
169	C	1634	GLU	-1	-0.877	-0.931	32.939	0.102	0.102	0.000	0.000	0.000	0.000
170	C	1635	ASP	-1	-0.891	-0.935	36.355	0.082	0.082	0.000	0.000	0.000	0.000
171	C	1636	SER	0	-0.051	-0.034	31.355	0.008	0.008	0.000	0.000	0.000	0.000
172	C	1637	ARG	1	0.980	0.990	32.376	-0.105	-0.105	0.000	0.000	0.000	0.000
173	C	1638	ALA	0	0.034	0.019	29.977	0.008	0.008	0.000	0.000	0.000	0.000
174	C	1639	ALA	0	-0.002	0.012	25.522	0.003	0.003	0.000	0.000	0.000	0.000
175	C	1640	PHE	0	-0.022	-0.018	27.187	0.012	0.012	0.000	0.000	0.000	0.000
176	C	1641	ARG	1	0.798	0.874	27.849	-0.135	-0.135	0.000	0.000	0.000	0.000
177	C	1642	LEU	0	-0.018	-0.021	31.661	0.003	0.003	0.000	0.000	0.000	0.000
178	C	1643	PHE	0	0.030	0.017	32.914	-0.004	-0.004	0.000	0.000	0.000	0.000
179	C	1644	GLU	-1	-0.793	-0.866	37.671	0.069	0.069	0.000	0.000	0.000	0.000
180	C	1645	THR	0	-0.049	-0.031	40.754	-0.004	-0.004	0.000	0.000	0.000	0.000
181	C	1646	LYS	1	0.960	0.971	43.540	-0.049	-0.049	0.000	0.000	0.000	0.000
182	C	1647	ILE	0	-0.034	0.005	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	1648	THR	0	-0.066	-0.048	48.122	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	1649	GLN	0	-0.033	-0.037	49.156	-0.004	-0.004	0.000	0.000	0.000	0.000
185	C	1650	VAL	0	-0.018	-0.010	48.740	0.003	0.003	0.000	0.000	0.000	0.000
186	C	1651	LEU	0	-0.054	-0.015	46.604	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	1652	HIS	0	0.008	-0.007	46.115	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	1653	PHE	0	0.000	-0.005	46.609	0.002	0.002	0.000	0.000	0.000	0.000
189	C	1654	THR	0	-0.005	0.007	45.039	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	1655	LYS	1	0.847	0.921	40.802	-0.100	-0.100	0.000	0.000	0.000	0.000
191	C	1656	ASP	-1	-0.820	-0.910	46.422	0.067	0.067	0.000	0.000	0.000	0.000
192	C	1657	VAL	0	0.031	0.018	48.749	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	1658	LYS	1	0.908	0.963	51.584	-0.056	-0.056	0.000	0.000	0.000	0.000
194	C	1659	ALA	0	0.025	0.025	48.840	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	1660	ALA	0	-0.007	-0.014	50.843	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	1661	ALA	0	0.028	0.001	51.389	0.002	0.002	0.000	0.000	0.000	0.000
197	C	1662	ASN	0	-0.050	-0.037	51.545	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	1663	GLN	0	0.090	0.071	49.560	0.002	0.002	0.000	0.000	0.000	0.000
199	C	1664	MET	0	0.025	0.010	46.566	0.001	0.001	0.000	0.000	0.000	0.000
200	C	1665	ARG	1	0.793	0.879	43.252	-0.069	-0.069	0.000	0.000	0.000	0.000
201	C	1666	ASN	0	-0.004	-0.006	39.149	-0.004	-0.004	0.000	0.000	0.000	0.000
202	C	1667	PHE	0	0.001	-0.010	37.165	0.002	0.002	0.000	0.000	0.000	0.000
203	C	1668	LEU	0	0.010	0.008	33.010	0.001	0.001	0.000	0.000	0.000	0.000
204	C	1669	VAL	0	0.011	-0.006	28.990	0.003	0.003	0.000	0.000	0.000	0.000
205	C	1670	ARG	1	0.879	0.919	21.794	-0.296	-0.296	0.000	0.000	0.000	0.000
206	C	1671	ALA	0	0.031	0.006	25.800	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	1672	SER	0	-0.003	-0.003	20.996	-0.002	-0.002	0.000	0.000	0.000	0.000
208	C	1674	ARG	1	1.017	1.007	22.282	-0.171	-0.171	0.000	0.000	0.000	0.000
209	C	1675	LEU	0	-0.023	-0.004	26.033	-0.011	-0.011	0.000	0.000	0.000	0.000
210	C	1676	ARG	1	0.865	0.925	29.472	-0.058	-0.058	0.000	0.000	0.000	0.000
211	C	1677	LEU	0	-0.015	-0.001	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	1678	GLU	-1	-0.802	-0.876	35.668	0.054	0.054	0.000	0.000	0.000	0.000
213	C	1679	PRO	0	0.061	0.010	38.232	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	1680	GLY	0	-0.028	-0.020	41.110	-0.003	-0.003	0.000	0.000	0.000	0.000
215	C	1681	LYS	1	0.836	0.929	41.258	-0.052	-0.052	0.000	0.000	0.000	0.000
216	C	1682	GLU	-1	-0.803	-0.878	43.641	0.050	0.050	0.000	0.000	0.000	0.000
217	C	1683	TYR	0	-0.054	-0.045	38.477	0.000	0.000	0.000	0.000	0.000	0.000
218	C	1684	LEU	0	0.004	0.004	41.758	0.000	0.000	0.000	0.000	0.000	0.000
219	C	1685	ILE	0	-0.025	-0.034	37.833	0.004	0.004	0.000	0.000	0.000	0.000
220	C	1686	MET	0	-0.016	-0.002	39.096	-0.003	-0.003	0.000	0.000	0.000	0.000
221	C	1687	GLY	0	0.054	0.033	37.470	0.005	0.005	0.000	0.000	0.000	0.000
222	C	1688	LEU	0	0.061	0.045	35.067	-0.005	-0.005	0.000	0.000	0.000	0.000
223	C	1689	ASP	-1	-0.785	-0.910	37.939	0.088	0.088	0.000	0.000	0.000	0.000
224	C	1690	GLY	0	-0.033	-0.005	37.408	0.006	0.006	0.000	0.000	0.000	0.000
225	C	1691	ALA	0	-0.034	-0.039	37.774	-0.004	-0.004	0.000	0.000	0.000	0.000
226	C	1692	THR	0	-0.017	0.006	35.733	-0.002	-0.002	0.000	0.000	0.000	0.000
227	C	1693	TYR	0	0.000	-0.014	39.040	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	1694	ASP	-1	-0.793	-0.894	41.182	0.088	0.088	0.000	0.000	0.000	0.000
229	C	1695	LEU	0	-0.045	-0.029	41.031	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	1696	GLU	-1	-0.970	-0.973	44.420	0.063	0.063	0.000	0.000	0.000	0.000
231	C	1697	GLY	0	-0.021	-0.005	46.389	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	1698	HIS	0	-0.060	-0.030	46.124	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	1699	PRO	0	0.003	-0.002	43.829	0.005	0.005	0.000	0.000	0.000	0.000
234	C	1700	GLN	0	0.017	0.027	37.916	-0.005	-0.005	0.000	0.000	0.000	0.000
235	C	1701	TYR	0	-0.011	-0.004	38.226	0.002	0.002	0.000	0.000	0.000	0.000
236	C	1702	LEU	0	-0.034	-0.019	30.480	0.003	0.003	0.000	0.000	0.000	0.000
237	C	1703	LEU	0	-0.017	0.000	32.379	-0.002	-0.002	0.000	0.000	0.000	0.000
238	C	1704	ASP	-1	-0.888	-0.947	29.600	0.157	0.157	0.000	0.000	0.000	0.000
239	C	1705	SER	0	-0.039	-0.045	27.378	-0.004	-0.004	0.000	0.000	0.000	0.000
240	C	1706	ASN	0	0.007	0.002	29.755	-0.004	-0.004	0.000	0.000	0.000	0.000
241	C	1707	SER	0	0.033	0.032	32.974	-0.010	-0.010	0.000	0.000	0.000	0.000
242	C	1708	TRP	0	-0.126	-0.077	34.314	0.002	0.002	0.000	0.000	0.000	0.000
243	C	1709	ILE	0	-0.011	-0.008	32.976	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	1710	GLU	-1	-0.796	-0.874	36.355	0.056	0.056	0.000	0.000	0.000	0.000
245	C	1711	GLU	-1	-0.833	-0.897	38.975	0.053	0.053	0.000	0.000	0.000	0.000
246	C	1712	MET	0	0.001	0.014	40.958	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	1713	PRO	0	-0.009	0.009	44.660	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	1714	SER	0	0.048	0.012	46.275	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	1715	GLU	-1	-0.672	-0.823	49.552	0.020	0.020	0.000	0.000	0.000	0.000
250	C	1716	ARG	1	0.894	0.929	50.772	-0.019	-0.019	0.000	0.000	0.000	0.000
251	C	1717	LEU	0	-0.059	-0.029	44.771	-0.002	-0.002	0.000	0.000	0.000	0.000
252	C	1718	CYS	0	-0.076	-0.042	47.302	0.003	0.003	0.000	0.000	0.000	0.000
253	C	1719	ARG	1	0.917	0.942	49.904	-0.018	-0.018	0.000	0.000	0.000	0.000
254	C	1720	SER	0	-0.045	-0.029	48.046	-0.002	-0.002	0.000	0.000	0.000	0.000
255	C	1721	THR	0	0.048	-0.008	49.484	0.001	0.001	0.000	0.000	0.000	0.000
256	C	1722	ARG	1	0.902	0.968	43.373	-0.018	-0.018	0.000	0.000	0.000	0.000
257	C	1723	GLN	0	0.124	0.082	44.870	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	1724	ARG	1	0.862	0.940	46.753	-0.015	-0.015	0.000	0.000	0.000	0.000
259	C	1725	ALA	0	0.020	0.012	50.468	0.000	0.000	0.000	0.000	0.000	0.000
260	C	1726	ALA	0	0.111	0.057	46.410	0.001	0.001	0.000	0.000	0.000	0.000
261	C	1728	ALA	0	0.012	0.002	48.383	0.002	0.002	0.000	0.000	0.000	0.000
262	C	1729	GLN	0	0.096	0.060	47.187	0.002	0.002	0.000	0.000	0.000	0.000
263	C	1730	LEU	0	-0.071	-0.041	43.459	0.002	0.002	0.000	0.000	0.000	0.000
264	C	1731	ASN	0	-0.044	-0.027	47.714	0.003	0.003	0.000	0.000	0.000	0.000
265	C	1732	ASP	-1	-0.929	-0.966	50.534	0.034	0.034	0.000	0.000	0.000	0.000
266	C	1733	PHE	0	0.030	0.006	45.013	0.002	0.002	0.000	0.000	0.000	0.000
267	C	1734	LEU	0	-0.048	-0.018	46.642	0.002	0.002	0.000	0.000	0.000	0.000
268	C	1735	GLN	0	0.024	0.003	49.441	0.002	0.002	0.000	0.000	0.000	0.000
269	C	1736	GLU	-1	-0.914	-0.937	52.592	0.039	0.039	0.000	0.000	0.000	0.000
270	C	1737	TYR	0	-0.005	-0.026	46.011	0.002	0.002	0.000	0.000	0.000	0.000
271	C	1738	GLY	0	-0.024	-0.009	50.938	0.001	0.001	0.000	0.000	0.000	0.000
272	C	1739	THR	0	-0.077	-0.029	51.848	0.000	0.000	0.000	0.000	0.000	0.000
273	C	1740	GLN	0	-0.061	-0.033	52.726	-0.002	-0.002	0.000	0.000	0.000	0.000
274	C	1741	GLY	0	0.041	0.031	51.818	0.000	0.000	0.000	0.000	0.000	0.000
275	C	1743	GLN	0	-0.030	-0.053	48.901	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	1744	VAL	0	0.038	0.036	52.644	0.000	0.000	0.000	0.000	0.000	0.000

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