FMO DATABASE

FMODB ID: 6NRKZ

Calculation Name: 5CWV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWV

Chain ID: B

ChEMBL ID:

UniProt ID: G0S4T0

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3510573.153876
FMO2-HF: Nuclear repulsion	3405431.917154
FMO2-HF: Total energy	-105141.236722
FMO2-MP2: Total energy	-105446.989101

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(B:1396:MET)

Summations of interaction energy for fragment #1(B:1396:MET)

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.
-36.404	-37.924	17.686	-7.064	-9.106	0.05

Interaction energy analysis for fragmet #1(B:1396:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.009

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	B	1398	ASP	-1	-0.808	-0.899	2.624	-1.302	1.251	0.543	-1.261	-1.836	-0.001
4	B	1399	LYS	1	0.916	0.936	2.198	-28.398	-32.863	17.088	-5.660	-6.965	0.048
5	B	1400	LEU	0	0.030	0.017	3.933	-3.227	-2.835	0.055	-0.143	-0.305	0.003
6	B	1401	PHE	0	0.018	0.019	6.335	-1.240	-1.240	0.000	0.000	0.000	0.000
7	B	1402	GLN	0	0.019	0.003	7.242	-1.056	-1.056	0.000	0.000	0.000	0.000
8	B	1403	LEU	0	0.004	0.009	9.496	-0.309	-0.309	0.000	0.000	0.000	0.000
9	B	1404	PHE	0	0.046	0.022	10.806	-0.368	-0.368	0.000	0.000	0.000	0.000
10	B	1405	GLN	0	0.029	-0.001	11.776	-0.037	-0.037	0.000	0.000	0.000	0.000
11	B	1406	LEU	0	-0.008	0.012	13.881	-0.146	-0.146	0.000	0.000	0.000	0.000
12	B	1407	CYS	0	-0.040	-0.019	14.864	-0.144	-0.144	0.000	0.000	0.000	0.000
13	B	1408	LEU	0	0.022	0.006	16.301	-0.118	-0.118	0.000	0.000	0.000	0.000
14	B	1409	SER	0	-0.046	-0.019	18.300	-0.094	-0.094	0.000	0.000	0.000	0.000
15	B	1410	ALA	0	0.016	0.015	19.849	-0.074	-0.074	0.000	0.000	0.000	0.000
16	B	1411	ILE	0	0.017	0.011	19.919	-0.053	-0.053	0.000	0.000	0.000	0.000
17	B	1412	SER	0	-0.055	-0.024	22.698	-0.059	-0.059	0.000	0.000	0.000	0.000
18	B	1413	GLN	0	0.004	0.002	22.771	0.004	0.004	0.000	0.000	0.000	0.000
19	B	1414	CYS	0	-0.030	-0.007	26.238	-0.031	-0.031	0.000	0.000	0.000	0.000
20	B	1415	SER	0	-0.033	-0.021	26.138	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	1416	GLY	0	0.013	0.001	26.410	0.049	0.049	0.000	0.000	0.000	0.000
22	B	1417	THR	0	-0.021	-0.028	27.724	-0.025	-0.025	0.000	0.000	0.000	0.000
23	B	1418	PRO	0	0.017	0.012	27.476	0.026	0.026	0.000	0.000	0.000	0.000
24	B	1419	GLU	-1	-0.762	-0.876	25.722	0.435	0.435	0.000	0.000	0.000	0.000
25	B	1420	LEU	0	-0.013	0.010	21.982	0.028	0.028	0.000	0.000	0.000	0.000
26	B	1421	ARG	1	0.806	0.881	22.643	-0.256	-0.256	0.000	0.000	0.000	0.000
27	B	1422	SER	0	0.067	0.024	22.950	0.021	0.021	0.000	0.000	0.000	0.000
28	B	1423	LEU	0	-0.012	0.012	18.404	0.010	0.010	0.000	0.000	0.000	0.000
29	B	1424	TYR	0	0.034	-0.004	18.515	0.091	0.091	0.000	0.000	0.000	0.000
30	B	1425	TYR	0	0.003	-0.040	18.284	0.055	0.055	0.000	0.000	0.000	0.000
31	B	1426	SER	0	-0.029	-0.014	18.965	-0.043	-0.043	0.000	0.000	0.000	0.000
32	B	1427	ILE	0	-0.058	-0.028	13.101	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	1428	CYS	0	-0.045	-0.026	14.248	0.046	0.046	0.000	0.000	0.000	0.000
34	B	1429	TYR	0	0.032	0.017	15.676	-0.043	-0.043	0.000	0.000	0.000	0.000
35	B	1430	ARG	1	0.976	0.989	13.441	-0.333	-0.333	0.000	0.000	0.000	0.000
36	B	1431	TYR	0	-0.028	-0.018	6.914	-0.238	-0.238	0.000	0.000	0.000	0.000
37	B	1432	LEU	0	-0.025	-0.022	12.133	-0.162	-0.162	0.000	0.000	0.000	0.000
38	B	1433	THR	0	-0.033	-0.027	14.875	-0.128	-0.128	0.000	0.000	0.000	0.000
39	B	1434	ALA	0	-0.042	-0.016	9.735	-0.124	-0.124	0.000	0.000	0.000	0.000
40	B	1435	VAL	0	-0.028	0.003	9.872	-0.316	-0.316	0.000	0.000	0.000	0.000
41	B	1436	VAL	0	-0.063	-0.027	11.958	-0.119	-0.119	0.000	0.000	0.000	0.000
42	B	1456	SER	0	0.060	0.013	12.405	0.043	0.043	0.000	0.000	0.000	0.000
43	B	1457	VAL	0	0.040	0.017	12.674	0.027	0.027	0.000	0.000	0.000	0.000
44	B	1458	THR	0	0.035	0.022	13.829	0.091	0.091	0.000	0.000	0.000	0.000
45	B	1459	ASN	0	0.028	0.012	13.051	0.190	0.190	0.000	0.000	0.000	0.000
46	B	1460	ALA	0	0.035	0.024	10.051	0.113	0.113	0.000	0.000	0.000	0.000
47	B	1461	ARG	1	0.929	0.967	11.578	0.672	0.672	0.000	0.000	0.000	0.000
48	B	1462	ALA	0	0.029	0.023	14.592	0.116	0.116	0.000	0.000	0.000	0.000
49	B	1463	ARG	1	0.796	0.885	6.610	-0.098	-0.098	0.000	0.000	0.000	0.000
50	B	1464	THR	0	-0.010	-0.016	12.142	0.184	0.184	0.000	0.000	0.000	0.000
51	B	1465	LEU	0	0.030	0.011	13.926	0.068	0.068	0.000	0.000	0.000	0.000
52	B	1466	LYS	1	0.932	0.962	16.403	0.025	0.025	0.000	0.000	0.000	0.000
53	B	1467	ALA	0	-0.013	-0.004	14.226	0.028	0.028	0.000	0.000	0.000	0.000
54	B	1468	ILE	0	0.024	0.005	16.332	0.027	0.027	0.000	0.000	0.000	0.000
55	B	1469	THR	0	-0.010	-0.017	18.969	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	1470	LEU	0	-0.055	-0.007	18.301	-0.018	-0.018	0.000	0.000	0.000	0.000
57	B	1471	TYR	0	-0.013	-0.008	17.974	0.012	0.012	0.000	0.000	0.000	0.000
58	B	1472	GLY	0	0.011	0.009	23.226	-0.015	-0.015	0.000	0.000	0.000	0.000
59	B	1473	ASP	-1	-0.750	-0.865	25.750	0.162	0.162	0.000	0.000	0.000	0.000
60	B	1474	ARG	1	0.872	0.953	24.671	-0.351	-0.351	0.000	0.000	0.000	0.000
61	B	1475	LEU	0	-0.015	-0.003	20.740	0.016	0.016	0.000	0.000	0.000	0.000
62	B	1476	LEU	0	0.001	-0.002	24.675	0.004	0.004	0.000	0.000	0.000	0.000
63	B	1477	ASN	0	-0.017	-0.019	26.843	-0.017	-0.017	0.000	0.000	0.000	0.000
64	B	1478	VAL	0	0.053	0.040	26.577	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	1479	ILE	0	-0.015	0.005	22.805	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	1480	CYS	0	-0.073	-0.046	26.947	-0.025	-0.025	0.000	0.000	0.000	0.000
67	B	1481	ASP	-1	-0.844	-0.934	30.407	0.223	0.223	0.000	0.000	0.000	0.000
68	B	1482	ASP	-1	-0.699	-0.819	27.820	0.293	0.293	0.000	0.000	0.000	0.000
69	B	1483	ALA	0	-0.076	-0.031	29.334	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	1484	TYR	0	-0.052	-0.031	30.950	-0.018	-0.018	0.000	0.000	0.000	0.000
71	B	1485	GLY	0	0.056	0.046	33.343	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	1486	SER	0	-0.038	-0.033	34.684	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	1487	ASP	-1	-0.807	-0.875	30.710	0.235	0.235	0.000	0.000	0.000	0.000
74	B	1488	THR	0	0.069	0.023	32.033	0.009	0.009	0.000	0.000	0.000	0.000
75	B	1489	THR	0	-0.060	-0.039	28.181	0.001	0.001	0.000	0.000	0.000	0.000
76	B	1490	CYS	0	-0.075	-0.036	27.122	0.017	0.017	0.000	0.000	0.000	0.000
77	B	1491	GLN	0	0.039	0.027	27.499	-0.006	-0.006	0.000	0.000	0.000	0.000
78	B	1492	THR	0	-0.023	-0.035	26.936	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	1493	ALA	0	-0.009	0.001	23.111	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	1494	ALA	0	0.002	0.007	23.861	0.008	0.008	0.000	0.000	0.000	0.000
81	B	1495	MET	0	0.017	0.020	25.710	-0.009	-0.009	0.000	0.000	0.000	0.000
82	B	1496	ILE	0	-0.031	-0.011	21.943	-0.023	-0.023	0.000	0.000	0.000	0.000
83	B	1497	LEU	0	-0.027	-0.007	19.510	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	1498	LEU	0	0.010	0.004	22.472	-0.015	-0.015	0.000	0.000	0.000	0.000
85	B	1499	ASN	0	0.039	0.022	24.371	-0.034	-0.034	0.000	0.000	0.000	0.000
86	B	1500	ALA	0	0.006	0.003	19.421	-0.035	-0.035	0.000	0.000	0.000	0.000
87	B	1501	LEU	0	-0.002	0.010	19.491	-0.027	-0.027	0.000	0.000	0.000	0.000
88	B	1502	VAL	0	0.013	0.002	21.624	-0.025	-0.025	0.000	0.000	0.000	0.000
89	B	1503	HIS	0	0.009	0.025	20.077	-0.015	-0.015	0.000	0.000	0.000	0.000
90	B	1504	THR	0	-0.031	-0.042	16.688	-0.023	-0.023	0.000	0.000	0.000	0.000
91	B	1505	SER	0	-0.022	-0.006	19.478	-0.028	-0.028	0.000	0.000	0.000	0.000
92	B	1506	ARG	1	0.887	0.931	21.631	0.055	0.055	0.000	0.000	0.000	0.000
93	B	1507	ALA	0	-0.023	0.004	19.333	-0.031	-0.031	0.000	0.000	0.000	0.000
94	B	1508	SER	0	-0.044	-0.018	18.790	-0.065	-0.065	0.000	0.000	0.000	0.000
95	B	1509	SER	0	-0.056	-0.015	20.042	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	1517	ASP	-1	-0.865	-0.912	30.128	-0.088	-0.088	0.000	0.000	0.000	0.000
97	B	1518	VAL	0	-0.027	-0.025	28.805	0.013	0.013	0.000	0.000	0.000	0.000
98	B	1519	ASP	-1	-0.854	-0.921	29.469	-0.028	-0.028	0.000	0.000	0.000	0.000
99	B	1520	CYS	0	-0.029	0.007	25.324	0.001	0.001	0.000	0.000	0.000	0.000
100	B	1521	PRO	0	0.022	0.005	24.386	0.011	0.011	0.000	0.000	0.000	0.000
101	B	1522	ILE	0	0.015	-0.003	22.446	0.017	0.017	0.000	0.000	0.000	0.000
102	B	1523	ILE	0	0.052	0.011	26.323	0.010	0.010	0.000	0.000	0.000	0.000
103	B	1524	ASP	-1	-0.829	-0.902	29.565	0.053	0.053	0.000	0.000	0.000	0.000
104	B	1525	ALA	0	-0.002	-0.002	28.226	0.004	0.004	0.000	0.000	0.000	0.000
105	B	1526	LEU	0	-0.013	-0.009	28.151	0.005	0.005	0.000	0.000	0.000	0.000
106	B	1527	ASN	0	-0.011	-0.007	31.432	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	1528	ARG	1	0.766	0.860	29.941	-0.102	-0.102	0.000	0.000	0.000	0.000
108	B	1529	LEU	0	-0.034	-0.020	30.391	0.004	0.004	0.000	0.000	0.000	0.000
109	B	1530	ASN	0	-0.022	-0.012	34.637	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	1531	PHE	0	0.047	0.026	31.522	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	1532	ILE	0	-0.011	-0.022	33.018	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	1533	GLY	0	0.033	0.025	35.868	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	1534	VAL	0	0.019	0.011	36.310	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	1535	LEU	0	-0.030	0.013	33.015	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	1536	VAL	0	-0.009	-0.010	36.717	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	1537	ASP	-1	-0.848	-0.920	39.781	0.053	0.053	0.000	0.000	0.000	0.000
117	B	1538	SER	0	-0.016	-0.023	38.397	0.002	0.002	0.000	0.000	0.000	0.000
118	B	1539	LEU	0	-0.040	-0.025	38.610	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	1540	LYS	1	0.768	0.879	41.893	-0.058	-0.058	0.000	0.000	0.000	0.000
120	B	1541	GLU	-1	-0.815	-0.908	43.076	0.051	0.051	0.000	0.000	0.000	0.000
121	B	1542	ILE	0	-0.029	-0.013	37.759	0.001	0.001	0.000	0.000	0.000	0.000
122	B	1543	LEU	0	0.039	0.024	41.494	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	1544	ASN	0	0.025	0.003	43.738	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	1545	GLU	-1	-0.774	-0.849	37.072	0.070	0.070	0.000	0.000	0.000	0.000
125	B	1546	TRP	0	-0.046	-0.031	35.032	0.006	0.006	0.000	0.000	0.000	0.000
126	B	1547	LEU	0	0.005	0.007	39.903	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	1548	ALA	0	-0.086	-0.031	39.302	0.002	0.002	0.000	0.000	0.000	0.000
128	B	1569	ALA	0	0.013	0.004	38.989	0.001	0.001	0.000	0.000	0.000	0.000
129	B	1570	SER	0	-0.009	-0.010	38.746	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	1571	PRO	0	0.020	0.023	35.322	0.009	0.009	0.000	0.000	0.000	0.000
131	B	1572	SER	0	0.016	0.005	30.840	-0.014	-0.014	0.000	0.000	0.000	0.000
132	B	1573	GLN	0	0.089	0.045	33.745	-0.009	-0.009	0.000	0.000	0.000	0.000
133	B	1574	GLN	0	-0.002	0.005	25.361	0.002	0.002	0.000	0.000	0.000	0.000
134	B	1575	TYR	0	-0.034	-0.030	29.883	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	1576	THR	0	0.021	-0.014	31.078	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	1577	SER	0	-0.013	-0.023	30.755	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	1578	ALA	0	-0.056	-0.028	27.761	-0.012	-0.012	0.000	0.000	0.000	0.000
138	B	1579	LYS	1	0.831	0.909	29.394	-0.073	-0.073	0.000	0.000	0.000	0.000
139	B	1580	LEU	0	0.038	0.017	32.321	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	1581	ALA	0	-0.013	0.002	28.596	-0.011	-0.011	0.000	0.000	0.000	0.000
141	B	1582	LEU	0	0.006	0.002	27.839	-0.012	-0.012	0.000	0.000	0.000	0.000
142	B	1583	LEU	0	0.021	0.008	30.021	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	1584	LEU	0	0.018	0.026	31.922	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	1585	GLN	0	-0.040	-0.033	24.909	-0.030	-0.030	0.000	0.000	0.000	0.000
145	B	1586	LEU	0	-0.014	-0.008	29.907	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	1587	CYS	0	-0.033	-0.009	32.086	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	1588	GLN	0	0.037	0.032	29.762	-0.012	-0.012	0.000	0.000	0.000	0.000
148	B	1589	THR	0	-0.037	-0.025	29.752	-0.009	-0.009	0.000	0.000	0.000	0.000
149	B	1590	ARG	1	0.879	0.924	32.952	0.073	0.073	0.000	0.000	0.000	0.000
150	B	1591	GLN	0	-0.041	-0.038	31.224	0.009	0.009	0.000	0.000	0.000	0.000
151	B	1592	GLY	0	0.054	0.027	33.481	0.009	0.009	0.000	0.000	0.000	0.000
152	B	1593	ALA	0	0.019	0.020	34.335	0.007	0.007	0.000	0.000	0.000	0.000
153	B	1594	LYS	1	0.902	0.954	37.498	0.018	0.018	0.000	0.000	0.000	0.000
154	B	1595	TYR	0	-0.033	-0.031	33.608	0.001	0.001	0.000	0.000	0.000	0.000
155	B	1596	VAL	0	0.055	0.027	36.031	0.006	0.006	0.000	0.000	0.000	0.000
156	B	1597	LEU	0	-0.027	-0.014	38.764	0.002	0.002	0.000	0.000	0.000	0.000
157	B	1598	GLN	0	-0.063	-0.042	40.897	0.001	0.001	0.000	0.000	0.000	0.000
158	B	1599	ALA	0	0.005	0.017	40.005	0.003	0.003	0.000	0.000	0.000	0.000
159	B	1600	ASN	0	-0.040	-0.013	42.075	0.000	0.000	0.000	0.000	0.000	0.000
160	B	1601	LEU	0	0.054	0.023	40.098	0.000	0.000	0.000	0.000	0.000	0.000
161	B	1602	PHE	0	0.018	-0.001	43.272	0.001	0.001	0.000	0.000	0.000	0.000
162	B	1603	ARG	1	0.900	0.949	46.509	-0.021	-0.021	0.000	0.000	0.000	0.000
163	B	1604	ALA	0	0.065	0.037	43.973	0.001	0.001	0.000	0.000	0.000	0.000
164	B	1605	LEU	0	-0.008	-0.004	42.075	0.001	0.001	0.000	0.000	0.000	0.000
165	B	1606	GLU	-1	-0.836	-0.890	45.901	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	1607	GLN	0	-0.065	-0.047	48.377	0.002	0.002	0.000	0.000	0.000	0.000
167	B	1608	SER	0	-0.011	-0.004	45.446	0.001	0.001	0.000	0.000	0.000	0.000
168	B	1609	GLY	0	-0.012	-0.005	47.389	0.000	0.000	0.000	0.000	0.000	0.000
169	B	1610	VAL	0	-0.031	-0.017	44.178	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	1611	PHE	0	-0.012	-0.022	43.556	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	1612	ALA	0	-0.012	0.007	49.059	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	1613	ALA	0	-0.012	-0.004	50.681	0.002	0.002	0.000	0.000	0.000	0.000
173	B	1614	ASP	-1	-0.878	-0.942	52.033	-0.010	-0.010	0.000	0.000	0.000	0.000
174	B	1615	PRO	0	-0.035	-0.022	49.500	0.003	0.003	0.000	0.000	0.000	0.000
175	B	1616	GLU	-1	-0.861	-0.938	51.266	-0.016	-0.016	0.000	0.000	0.000	0.000
176	B	1617	LEU	0	0.001	0.010	49.442	0.001	0.001	0.000	0.000	0.000	0.000
177	B	1618	VAL	0	0.009	-0.001	53.330	0.001	0.001	0.000	0.000	0.000	0.000
178	B	1619	GLU	-1	-0.828	-0.918	53.527	-0.011	-0.011	0.000	0.000	0.000	0.000
179	B	1620	VAL	0	-0.074	-0.023	55.519	0.001	0.001	0.000	0.000	0.000	0.000
180	B	1621	ASP	-1	-0.885	-0.946	48.524	0.013	0.013	0.000	0.000	0.000	0.000
181	B	1622	SER	0	-0.086	-0.065	50.775	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	1623	GLU	-1	-0.950	-0.922	53.005	0.013	0.013	0.000	0.000	0.000	0.000
183	B	1624	SER	0	0.014	-0.047	53.070	0.001	0.001	0.000	0.000	0.000	0.000
184	B	1625	GLY	0	-0.073	-0.015	49.560	0.001	0.001	0.000	0.000	0.000	0.000
185	B	1626	VAL	0	-0.027	-0.014	44.839	0.001	0.001	0.000	0.000	0.000	0.000
186	B	1627	PRO	0	0.023	0.008	46.550	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	1628	ARG	1	0.887	0.935	47.806	0.014	0.014	0.000	0.000	0.000	0.000
188	B	1629	VAL	0	-0.024	-0.019	46.508	0.000	0.000	0.000	0.000	0.000	0.000
189	B	1630	VAL	0	-0.002	0.002	42.216	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	1631	ALA	0	0.038	0.034	43.712	0.000	0.000	0.000	0.000	0.000	0.000
191	B	1632	LEU	0	-0.015	-0.015	45.338	0.000	0.000	0.000	0.000	0.000	0.000
192	B	1633	GLU	-1	-0.880	-0.922	39.060	-0.036	-0.036	0.000	0.000	0.000	0.000
193	B	1634	ARG	1	0.918	0.947	37.184	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	1635	HIS	0	0.033	0.026	41.413	0.004	0.004	0.000	0.000	0.000	0.000
195	B	1636	TYR	0	0.033	-0.003	43.419	0.000	0.000	0.000	0.000	0.000	0.000
196	B	1637	ALA	0	0.015	0.011	37.873	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	1638	LEU	0	-0.023	0.003	38.728	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	1639	LEU	0	0.007	-0.007	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	1640	VAL	0	-0.008	0.005	37.550	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	1641	ALA	0	-0.021	-0.005	36.203	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	1642	LEU	0	0.002	-0.007	37.533	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	1643	ALA	0	0.013	0.010	40.183	0.000	0.000	0.000	0.000	0.000	0.000
203	B	1644	ARG	1	0.752	0.835	35.978	0.077	0.077	0.000	0.000	0.000	0.000
204	B	1645	VAL	0	-0.036	-0.015	35.744	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	1646	VAL	0	0.000	0.000	37.938	0.000	0.000	0.000	0.000	0.000	0.000
206	B	1647	GLY	0	0.029	0.014	40.887	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	1648	ALA	0	-0.021	0.002	35.879	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	1649	ALA	0	0.001	-0.003	37.949	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	1650	VAL	0	-0.034	-0.024	39.519	0.002	0.002	0.000	0.000	0.000	0.000
210	B	1651	THR	0	-0.005	-0.020	39.388	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	1652	ALA	0	-0.031	0.003	36.467	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	1653	ARG	1	0.794	0.887	38.336	0.031	0.031	0.000	0.000	0.000	0.000
213	B	1654	GLY	0	0.038	0.018	41.226	0.001	0.001	0.000	0.000	0.000	0.000
214	B	1655	ALA	0	0.017	-0.018	44.246	0.004	0.004	0.000	0.000	0.000	0.000
215	B	1656	HIS	0	0.004	0.014	46.352	0.002	0.002	0.000	0.000	0.000	0.000
216	B	1657	ASN	0	0.050	0.010	44.373	0.001	0.001	0.000	0.000	0.000	0.000
217	B	1658	ILE	0	0.059	0.046	45.980	0.001	0.001	0.000	0.000	0.000	0.000
218	B	1659	VAL	0	-0.023	-0.014	48.424	0.000	0.000	0.000	0.000	0.000	0.000
219	B	1660	GLN	0	0.020	0.015	46.763	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	1661	GLY	0	0.091	0.046	47.700	0.001	0.001	0.000	0.000	0.000	0.000
221	B	1662	ARG	1	0.883	0.950	48.292	0.032	0.032	0.000	0.000	0.000	0.000
222	B	1663	LYS	1	0.924	0.963	51.859	0.016	0.016	0.000	0.000	0.000	0.000
223	B	1664	PHE	0	0.035	0.022	46.374	0.001	0.001	0.000	0.000	0.000	0.000
224	B	1665	LEU	0	0.020	0.013	48.389	0.001	0.001	0.000	0.000	0.000	0.000
225	B	1666	THR	0	-0.060	-0.040	51.568	0.000	0.000	0.000	0.000	0.000	0.000
226	B	1667	GLN	0	-0.110	-0.057	52.522	0.001	0.001	0.000	0.000	0.000	0.000
227	B	1668	HIS	0	0.022	0.004	50.315	0.000	0.000	0.000	0.000	0.000	0.000
228	B	1669	ARG	1	0.837	0.889	52.945	0.025	0.025	0.000	0.000	0.000	0.000
229	B	1670	GLY	0	-0.018	0.000	55.279	0.002	0.002	0.000	0.000	0.000	0.000
230	B	1671	LEU	0	0.042	0.034	48.819	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	1672	VAL	0	0.024	-0.002	49.507	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	1673	VAL	0	-0.027	-0.010	51.369	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	1674	HIS	0	0.049	0.024	53.292	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	1675	VAL	0	0.020	0.026	47.252	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	1676	LEU	0	0.021	0.014	48.700	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	1677	LYS	1	0.830	0.921	51.344	0.027	0.027	0.000	0.000	0.000	0.000
237	B	1678	LYS	1	0.857	0.939	49.923	0.044	0.044	0.000	0.000	0.000	0.000
238	B	1706	ARG	1	0.973	0.973	39.659	0.052	0.052	0.000	0.000	0.000	0.000
239	B	1707	ASP	-1	-0.879	-0.952	44.023	-0.029	-0.029	0.000	0.000	0.000	0.000
240	B	1708	GLU	-1	-0.916	-0.962	45.064	-0.034	-0.034	0.000	0.000	0.000	0.000
241	B	1709	ILE	0	-0.037	-0.012	43.407	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	1710	LEU	0	-0.028	-0.018	39.088	-0.004	-0.004	0.000	0.000	0.000	0.000
243	B	1711	ALA	0	0.011	0.010	42.338	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	1712	GLN	0	-0.051	-0.031	44.558	0.004	0.004	0.000	0.000	0.000	0.000
245	B	1713	GLN	0	-0.047	-0.038	39.602	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	1714	ALA	0	0.029	0.016	40.020	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	1715	LEU	0	-0.007	0.002	41.336	0.001	0.001	0.000	0.000	0.000	0.000
248	B	1716	GLU	-1	-0.884	-0.945	44.331	-0.056	-0.056	0.000	0.000	0.000	0.000
249	B	1717	GLU	-1	-0.799	-0.864	37.358	-0.087	-0.087	0.000	0.000	0.000	0.000
250	B	1718	ARG	1	0.715	0.825	37.213	0.061	0.061	0.000	0.000	0.000	0.000
251	B	1719	ILE	0	-0.027	-0.018	41.632	0.002	0.002	0.000	0.000	0.000	0.000
252	B	1720	GLU	-1	-0.945	-0.962	42.560	-0.088	-0.088	0.000	0.000	0.000	0.000
253	B	1721	GLU	-1	-0.787	-0.879	36.613	-0.079	-0.079	0.000	0.000	0.000	0.000
254	B	1722	LEU	0	-0.020	-0.004	40.999	0.001	0.001	0.000	0.000	0.000	0.000
255	B	1723	ALA	0	-0.012	-0.007	43.490	0.002	0.002	0.000	0.000	0.000	0.000
256	B	1724	GLU	-1	-0.829	-0.889	38.624	-0.090	-0.090	0.000	0.000	0.000	0.000
257	B	1725	ALA	0	0.013	0.004	40.766	0.000	0.000	0.000	0.000	0.000	0.000
258	B	1726	PHE	0	0.006	-0.012	42.237	0.003	0.003	0.000	0.000	0.000	0.000
259	B	1727	MET	0	-0.008	-0.007	45.710	0.001	0.001	0.000	0.000	0.000	0.000
260	B	1728	LEU	0	-0.011	0.000	39.672	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	1729	LEU	0	0.007	-0.001	43.867	0.001	0.001	0.000	0.000	0.000	0.000
262	B	1730	ILE	0	-0.030	-0.022	45.419	0.003	0.003	0.000	0.000	0.000	0.000
263	B	1731	THR	0	-0.018	-0.007	45.421	0.000	0.000	0.000	0.000	0.000	0.000
264	B	1732	ALA	0	-0.059	-0.007	43.869	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	1733	THR	0	-0.081	-0.056	45.869	0.005	0.005	0.000	0.000	0.000	0.000
266	B	1734	GLY	0	0.052	0.031	49.231	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	1735	PHE	0	-0.014	-0.019	51.893	0.003	0.003	0.000	0.000	0.000	0.000
268	B	1736	LEU	0	0.066	0.021	52.722	0.002	0.002	0.000	0.000	0.000	0.000
269	B	1737	GLU	-1	-0.923	-0.962	54.659	-0.046	-0.046	0.000	0.000	0.000	0.000
270	B	1738	TYR	0	-0.119	-0.054	56.115	0.003	0.003	0.000	0.000	0.000	0.000
271	B	1739	GLU	-1	-0.863	-0.889	57.841	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1396:MET)