FMO DATABASE

FMODB ID: 72ZQK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3499076.643894
FMO2-HF: Nuclear repulsion	3393937.930013
FMO2-HF: Total energy	-105138.713881
FMO2-MP2: Total energy	-105444.584566

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.
-29.727	-25.897	6.908	-4.601	-6.137	0.021

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 : -0.019 / q_NPA : -0.030

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	-0.869	-0.945	2.068	-6.941	-5.600	5.577	-3.270	-3.647	0.000
4	B	1399	LYS	1	0.934	0.958	2.613	-16.038	-13.755	1.327	-1.245	-2.366	0.021
5	B	1400	LEU	0	0.030	0.008	4.477	-2.815	-2.609	0.004	-0.086	-0.124	0.000
6	B	1401	PHE	0	0.007	0.014	6.398	-1.196	-1.196	0.000	0.000	0.000	0.000
7	B	1402	GLN	0	0.044	0.016	8.221	-0.773	-0.773	0.000	0.000	0.000	0.000
8	B	1403	LEU	0	-0.015	0.001	9.603	-0.301	-0.301	0.000	0.000	0.000	0.000
9	B	1404	PHE	0	0.038	0.011	10.866	-0.353	-0.353	0.000	0.000	0.000	0.000
10	B	1405	GLN	0	0.006	-0.008	12.162	-0.095	-0.095	0.000	0.000	0.000	0.000
11	B	1406	LEU	0	-0.008	0.004	14.041	-0.151	-0.151	0.000	0.000	0.000	0.000
12	B	1407	CYS	0	-0.042	-0.015	15.098	-0.140	-0.140	0.000	0.000	0.000	0.000
13	B	1408	LEU	0	0.020	0.004	16.616	-0.108	-0.108	0.000	0.000	0.000	0.000
14	B	1409	SER	0	-0.044	-0.003	18.576	-0.096	-0.096	0.000	0.000	0.000	0.000
15	B	1410	ALA	0	0.054	0.036	20.056	-0.069	-0.069	0.000	0.000	0.000	0.000
16	B	1411	ILE	0	0.016	0.001	20.734	-0.053	-0.053	0.000	0.000	0.000	0.000
17	B	1412	SER	0	-0.090	-0.050	23.162	-0.052	-0.052	0.000	0.000	0.000	0.000
18	B	1413	GLN	0	-0.061	-0.031	24.676	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	1414	CYS	0	-0.014	0.002	26.305	-0.034	-0.034	0.000	0.000	0.000	0.000
20	B	1415	SER	0	-0.034	0.003	27.051	-0.023	-0.023	0.000	0.000	0.000	0.000
21	B	1416	GLY	0	0.031	-0.006	26.934	0.038	0.038	0.000	0.000	0.000	0.000
22	B	1417	THR	0	0.005	0.000	28.404	-0.015	-0.015	0.000	0.000	0.000	0.000
23	B	1418	PRO	0	0.058	0.034	28.025	0.027	0.027	0.000	0.000	0.000	0.000
24	B	1419	GLU	-1	-0.905	-0.968	25.362	0.422	0.422	0.000	0.000	0.000	0.000
25	B	1420	LEU	0	0.043	0.032	22.738	0.028	0.028	0.000	0.000	0.000	0.000
26	B	1421	ARG	1	0.886	0.932	23.111	-0.254	-0.254	0.000	0.000	0.000	0.000
27	B	1422	SER	0	0.029	0.024	23.503	0.018	0.018	0.000	0.000	0.000	0.000
28	B	1423	LEU	0	0.012	0.013	18.998	0.025	0.025	0.000	0.000	0.000	0.000
29	B	1424	TYR	0	0.005	-0.024	18.929	0.061	0.061	0.000	0.000	0.000	0.000
30	B	1425	TYR	0	-0.016	-0.052	18.701	0.065	0.065	0.000	0.000	0.000	0.000
31	B	1426	SER	0	-0.011	0.002	19.042	-0.025	-0.025	0.000	0.000	0.000	0.000
32	B	1427	ILE	0	-0.043	-0.024	13.435	0.019	0.019	0.000	0.000	0.000	0.000
33	B	1428	CYS	0	-0.027	-0.019	14.428	0.094	0.094	0.000	0.000	0.000	0.000
34	B	1429	TYR	0	0.032	0.026	16.106	-0.034	-0.034	0.000	0.000	0.000	0.000
35	B	1430	ARG	1	0.957	0.978	13.479	-0.429	-0.429	0.000	0.000	0.000	0.000
36	B	1431	TYR	0	-0.001	0.004	7.986	-0.210	-0.210	0.000	0.000	0.000	0.000
37	B	1432	LEU	0	-0.040	-0.024	12.197	-0.085	-0.085	0.000	0.000	0.000	0.000
38	B	1433	THR	0	-0.055	-0.040	14.709	-0.124	-0.124	0.000	0.000	0.000	0.000
39	B	1434	ALA	0	-0.045	-0.012	9.859	-0.097	-0.097	0.000	0.000	0.000	0.000
40	B	1435	VAL	0	-0.042	-0.003	9.749	-0.200	-0.200	0.000	0.000	0.000	0.000
41	B	1436	VAL	0	-0.027	-0.009	11.449	-0.231	-0.231	0.000	0.000	0.000	0.000
42	B	1456	SER	0	0.028	-0.001	12.425	0.024	0.024	0.000	0.000	0.000	0.000
43	B	1457	VAL	0	0.078	0.034	12.401	-0.030	-0.030	0.000	0.000	0.000	0.000
44	B	1458	THR	0	0.031	0.005	13.595	0.101	0.101	0.000	0.000	0.000	0.000
45	B	1459	ASN	0	0.017	0.004	12.944	0.169	0.169	0.000	0.000	0.000	0.000
46	B	1460	ALA	0	0.031	0.029	10.169	0.092	0.092	0.000	0.000	0.000	0.000
47	B	1461	ARG	1	0.973	0.974	11.697	0.438	0.438	0.000	0.000	0.000	0.000
48	B	1462	ALA	0	0.026	0.026	14.612	0.086	0.086	0.000	0.000	0.000	0.000
49	B	1463	ARG	1	0.890	0.949	6.546	-0.574	-0.574	0.000	0.000	0.000	0.000
50	B	1464	THR	0	-0.021	-0.011	12.442	0.152	0.152	0.000	0.000	0.000	0.000
51	B	1465	LEU	0	0.046	0.020	14.165	0.050	0.050	0.000	0.000	0.000	0.000
52	B	1466	LYS	1	0.930	0.958	16.355	-0.060	-0.060	0.000	0.000	0.000	0.000
53	B	1467	ALA	0	-0.008	0.002	14.580	0.014	0.014	0.000	0.000	0.000	0.000
54	B	1468	ILE	0	0.025	0.010	16.720	0.012	0.012	0.000	0.000	0.000	0.000
55	B	1469	THR	0	-0.032	-0.021	19.461	-0.021	-0.021	0.000	0.000	0.000	0.000
56	B	1470	LEU	0	-0.055	-0.004	18.946	-0.024	-0.024	0.000	0.000	0.000	0.000
57	B	1471	TYR	0	-0.002	-0.013	18.590	-0.023	-0.023	0.000	0.000	0.000	0.000
58	B	1472	GLY	0	0.020	0.017	23.813	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	1473	ASP	-1	-0.735	-0.889	26.263	0.181	0.181	0.000	0.000	0.000	0.000
60	B	1474	ARG	1	0.905	0.965	25.484	-0.311	-0.311	0.000	0.000	0.000	0.000
61	B	1475	LEU	0	-0.016	-0.004	21.346	0.016	0.016	0.000	0.000	0.000	0.000
62	B	1476	LEU	0	-0.008	-0.016	25.112	0.005	0.005	0.000	0.000	0.000	0.000
63	B	1477	ASN	0	0.030	0.009	27.253	-0.020	-0.020	0.000	0.000	0.000	0.000
64	B	1478	VAL	0	0.017	0.028	26.874	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	1479	ILE	0	-0.005	-0.001	22.787	0.005	0.005	0.000	0.000	0.000	0.000
66	B	1480	CYS	0	-0.062	-0.029	27.111	-0.013	-0.013	0.000	0.000	0.000	0.000
67	B	1481	ASP	-1	-0.912	-0.963	30.354	0.210	0.210	0.000	0.000	0.000	0.000
68	B	1482	ASP	-1	-0.743	-0.837	28.412	0.284	0.284	0.000	0.000	0.000	0.000
69	B	1483	ALA	0	-0.083	-0.044	29.832	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	1484	TYR	0	-0.044	-0.025	31.262	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	1485	GLY	0	0.085	0.048	34.430	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	1486	SER	0	-0.060	-0.030	35.571	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	1487	ASP	-1	-0.805	-0.891	31.487	0.229	0.229	0.000	0.000	0.000	0.000
74	B	1488	THR	0	0.076	0.036	32.878	0.008	0.008	0.000	0.000	0.000	0.000
75	B	1489	THR	0	-0.061	-0.059	28.720	0.007	0.007	0.000	0.000	0.000	0.000
76	B	1490	CYS	0	-0.058	-0.019	27.640	0.017	0.017	0.000	0.000	0.000	0.000
77	B	1491	GLN	0	0.061	0.041	27.795	0.003	0.003	0.000	0.000	0.000	0.000
78	B	1492	THR	0	-0.040	-0.033	27.147	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	1493	ALA	0	-0.016	-0.004	23.472	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	1494	ALA	0	0.029	0.018	24.063	0.015	0.015	0.000	0.000	0.000	0.000
81	B	1495	MET	0	0.015	0.019	26.041	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	1496	ILE	0	-0.041	-0.015	22.140	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	1497	LEU	0	-0.019	-0.006	19.593	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	1498	LEU	0	0.035	0.013	22.432	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	1499	ASN	0	0.027	0.005	24.773	-0.026	-0.026	0.000	0.000	0.000	0.000
86	B	1500	ALA	0	-0.002	-0.003	19.552	-0.027	-0.027	0.000	0.000	0.000	0.000
87	B	1501	LEU	0	-0.028	-0.019	19.728	-0.012	-0.012	0.000	0.000	0.000	0.000
88	B	1502	VAL	0	-0.018	-0.013	21.801	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	1503	HIS	0	0.015	0.025	20.947	-0.022	-0.022	0.000	0.000	0.000	0.000
90	B	1504	THR	0	-0.057	-0.042	16.804	-0.027	-0.027	0.000	0.000	0.000	0.000
91	B	1505	SER	0	0.029	0.005	19.492	-0.014	-0.014	0.000	0.000	0.000	0.000
92	B	1506	ARG	1	0.914	0.969	21.928	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	1507	ALA	0	-0.036	-0.002	19.399	-0.028	-0.028	0.000	0.000	0.000	0.000
94	B	1508	SER	0	-0.044	-0.016	19.317	-0.042	-0.042	0.000	0.000	0.000	0.000
95	B	1509	SER	0	-0.045	-0.011	20.440	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	1517	ASP	-1	-0.953	-0.990	30.667	-0.055	-0.055	0.000	0.000	0.000	0.000
97	B	1518	VAL	0	-0.061	-0.030	29.103	0.006	0.006	0.000	0.000	0.000	0.000
98	B	1519	ASP	-1	-0.888	-0.937	29.584	0.012	0.012	0.000	0.000	0.000	0.000
99	B	1520	CYS	0	-0.080	0.010	26.241	0.007	0.007	0.000	0.000	0.000	0.000
100	B	1521	PRO	0	0.027	0.004	24.381	0.005	0.005	0.000	0.000	0.000	0.000
101	B	1522	ILE	0	0.024	-0.017	22.876	0.014	0.014	0.000	0.000	0.000	0.000
102	B	1523	ILE	0	0.058	-0.003	26.653	0.005	0.005	0.000	0.000	0.000	0.000
103	B	1524	ASP	-1	-0.825	-0.909	29.842	0.063	0.063	0.000	0.000	0.000	0.000
104	B	1525	ALA	0	-0.041	-0.019	28.639	0.001	0.001	0.000	0.000	0.000	0.000
105	B	1526	LEU	0	0.003	0.002	28.352	0.002	0.002	0.000	0.000	0.000	0.000
106	B	1527	ASN	0	0.014	0.001	31.699	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	1528	ARG	1	0.819	0.916	30.688	-0.127	-0.127	0.000	0.000	0.000	0.000
108	B	1529	LEU	0	-0.037	-0.014	30.771	0.000	0.000	0.000	0.000	0.000	0.000
109	B	1530	ASN	0	-0.026	-0.011	35.055	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	1531	PHE	0	0.056	0.016	31.433	0.000	0.000	0.000	0.000	0.000	0.000
111	B	1532	ILE	0	-0.002	-0.019	33.345	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	1533	GLY	0	0.017	0.011	35.998	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	1534	VAL	0	0.047	0.027	36.599	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	1535	LEU	0	-0.049	-0.002	33.425	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	1536	VAL	0	-0.014	-0.021	37.018	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	1537	ASP	-1	-0.895	-0.944	39.913	0.064	0.064	0.000	0.000	0.000	0.000
117	B	1538	SER	0	-0.049	-0.040	38.638	0.001	0.001	0.000	0.000	0.000	0.000
118	B	1539	LEU	0	-0.098	-0.051	38.487	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	1540	LYS	1	0.924	0.978	41.848	-0.063	-0.063	0.000	0.000	0.000	0.000
120	B	1541	GLU	-1	-0.863	-0.931	43.725	0.061	0.061	0.000	0.000	0.000	0.000
121	B	1542	ILE	0	-0.001	-0.004	38.355	0.003	0.003	0.000	0.000	0.000	0.000
122	B	1543	LEU	0	0.046	0.019	41.771	0.000	0.000	0.000	0.000	0.000	0.000
123	B	1544	ASN	0	0.006	-0.021	43.879	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	1545	GLU	-1	-0.858	-0.923	37.579	0.090	0.090	0.000	0.000	0.000	0.000
125	B	1546	TRP	0	-0.082	-0.034	35.573	0.006	0.006	0.000	0.000	0.000	0.000
126	B	1547	LEU	0	-0.031	-0.024	40.156	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	1548	ALA	0	-0.034	0.010	38.947	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	1569	ALA	0	0.012	0.002	39.806	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	1570	SER	0	-0.013	-0.017	39.445	0.000	0.000	0.000	0.000	0.000	0.000
130	B	1571	PRO	0	0.041	0.039	35.826	0.008	0.008	0.000	0.000	0.000	0.000
131	B	1572	SER	0	0.007	-0.002	31.210	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	1573	GLN	0	0.087	0.032	33.781	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	1574	GLN	0	-0.009	-0.013	25.192	0.002	0.002	0.000	0.000	0.000	0.000
134	B	1575	TYR	0	-0.027	-0.014	29.813	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	1576	THR	0	0.052	0.023	31.383	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	1577	SER	0	-0.009	-0.012	30.884	-0.010	-0.010	0.000	0.000	0.000	0.000
137	B	1578	ALA	0	-0.044	-0.020	27.850	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	1579	LYS	1	0.895	0.960	29.394	-0.087	-0.087	0.000	0.000	0.000	0.000
139	B	1580	LEU	0	0.017	0.003	32.225	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	1581	ALA	0	-0.026	-0.001	28.657	-0.010	-0.010	0.000	0.000	0.000	0.000
141	B	1582	LEU	0	0.016	0.011	27.901	-0.009	-0.009	0.000	0.000	0.000	0.000
142	B	1583	LEU	0	0.028	0.002	30.103	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	1584	LEU	0	-0.011	0.005	31.928	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	1585	GLN	0	-0.026	-0.020	25.439	-0.017	-0.017	0.000	0.000	0.000	0.000
145	B	1586	LEU	0	-0.011	-0.014	30.135	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	1587	CYS	0	-0.020	-0.001	32.195	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	1588	GLN	0	0.016	0.014	30.336	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	1589	THR	0	-0.051	-0.017	29.735	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	1590	ARG	1	1.036	1.015	32.884	0.026	0.026	0.000	0.000	0.000	0.000
150	B	1591	GLN	0	-0.043	-0.038	31.009	0.007	0.007	0.000	0.000	0.000	0.000
151	B	1592	GLY	0	0.059	0.031	33.408	0.007	0.007	0.000	0.000	0.000	0.000
152	B	1593	ALA	0	0.035	0.034	34.300	0.005	0.005	0.000	0.000	0.000	0.000
153	B	1594	LYS	1	0.879	0.929	37.280	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	1595	TYR	0	-0.022	-0.005	33.916	0.000	0.000	0.000	0.000	0.000	0.000
155	B	1596	VAL	0	0.034	0.020	36.148	0.004	0.004	0.000	0.000	0.000	0.000
156	B	1597	LEU	0	-0.054	-0.034	38.825	0.000	0.000	0.000	0.000	0.000	0.000
157	B	1598	GLN	0	-0.077	-0.035	41.358	0.002	0.002	0.000	0.000	0.000	0.000
158	B	1599	ALA	0	-0.007	0.021	40.375	0.002	0.002	0.000	0.000	0.000	0.000
159	B	1600	ASN	0	-0.051	-0.034	42.341	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	1601	LEU	0	0.089	0.045	40.365	0.001	0.001	0.000	0.000	0.000	0.000
161	B	1602	PHE	0	0.014	-0.015	43.499	0.001	0.001	0.000	0.000	0.000	0.000
162	B	1603	ARG	1	0.929	0.983	46.613	-0.035	-0.035	0.000	0.000	0.000	0.000
163	B	1604	ALA	0	0.067	0.035	44.080	0.000	0.000	0.000	0.000	0.000	0.000
164	B	1605	LEU	0	0.008	-0.003	42.585	0.000	0.000	0.000	0.000	0.000	0.000
165	B	1606	GLU	-1	-0.873	-0.923	46.102	0.017	0.017	0.000	0.000	0.000	0.000
166	B	1607	GLN	0	-0.095	-0.052	48.492	0.003	0.003	0.000	0.000	0.000	0.000
167	B	1608	SER	0	-0.017	-0.012	45.543	0.000	0.000	0.000	0.000	0.000	0.000
168	B	1609	GLY	0	-0.014	-0.001	47.485	0.000	0.000	0.000	0.000	0.000	0.000
169	B	1610	VAL	0	-0.031	-0.016	44.031	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	1611	PHE	0	-0.040	-0.027	43.572	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	1612	ALA	0	0.007	0.014	48.903	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	1613	ALA	0	-0.018	-0.015	50.945	0.002	0.002	0.000	0.000	0.000	0.000
173	B	1614	ASP	-1	-0.871	-0.938	52.116	0.007	0.007	0.000	0.000	0.000	0.000
174	B	1615	PRO	0	-0.041	-0.013	49.154	0.002	0.002	0.000	0.000	0.000	0.000
175	B	1616	GLU	-1	-0.936	-1.050	51.042	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	1617	LEU	0	0.084	0.082	49.326	0.000	0.000	0.000	0.000	0.000	0.000
177	B	1618	VAL	0	-0.065	-0.029	52.742	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	1619	GLU	-1	-0.828	-0.949	53.735	0.004	0.004	0.000	0.000	0.000	0.000
179	B	1620	VAL	0	-0.072	-0.030	55.122	0.001	0.001	0.000	0.000	0.000	0.000
180	B	1621	ASP	-1	-0.828	-0.922	49.274	0.027	0.027	0.000	0.000	0.000	0.000
181	B	1622	SER	0	-0.136	-0.062	51.080	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	1623	GLU	-1	-0.946	-0.950	53.591	0.023	0.023	0.000	0.000	0.000	0.000
183	B	1624	SER	0	0.004	-0.041	52.139	0.001	0.001	0.000	0.000	0.000	0.000
184	B	1625	GLY	0	-0.071	-0.016	49.924	0.000	0.000	0.000	0.000	0.000	0.000
185	B	1626	VAL	0	-0.033	-0.031	45.010	0.002	0.002	0.000	0.000	0.000	0.000
186	B	1627	PRO	0	-0.001	0.015	46.175	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	1628	ARG	1	0.956	1.036	48.076	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	1629	VAL	0	-0.022	-0.023	45.909	0.001	0.001	0.000	0.000	0.000	0.000
189	B	1630	VAL	0	0.006	0.004	42.241	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	1631	ALA	0	0.041	0.035	43.711	0.002	0.002	0.000	0.000	0.000	0.000
191	B	1632	LEU	0	-0.026	-0.017	45.579	0.001	0.001	0.000	0.000	0.000	0.000
192	B	1633	GLU	-1	-0.930	-0.964	38.902	0.001	0.001	0.000	0.000	0.000	0.000
193	B	1634	ARG	1	1.001	0.994	36.745	-0.039	-0.039	0.000	0.000	0.000	0.000
194	B	1635	HIS	0	0.001	0.013	41.505	0.003	0.003	0.000	0.000	0.000	0.000
195	B	1636	TYR	0	0.034	-0.006	43.389	0.000	0.000	0.000	0.000	0.000	0.000
196	B	1637	ALA	0	0.010	0.020	38.035	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	1638	LEU	0	-0.030	-0.010	39.067	0.000	0.000	0.000	0.000	0.000	0.000
198	B	1639	LEU	0	0.010	-0.008	40.289	0.000	0.000	0.000	0.000	0.000	0.000
199	B	1640	VAL	0	0.007	0.017	37.624	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	1641	ALA	0	-0.028	-0.014	36.355	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	1642	LEU	0	0.029	0.004	37.573	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	1643	ALA	0	0.026	0.022	40.051	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	1644	ARG	1	0.911	0.962	34.800	0.022	0.022	0.000	0.000	0.000	0.000
204	B	1645	VAL	0	-0.037	-0.023	35.815	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	1646	VAL	0	0.000	0.006	37.974	0.000	0.000	0.000	0.000	0.000	0.000
206	B	1647	GLY	0	0.032	0.013	41.108	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	1648	ALA	0	-0.032	-0.010	35.974	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	1649	ALA	0	0.022	-0.005	38.047	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	1650	VAL	0	-0.070	-0.030	39.587	0.000	0.000	0.000	0.000	0.000	0.000
210	B	1651	THR	0	-0.020	-0.015	39.434	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	1652	ALA	0	-0.023	0.023	36.798	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	1653	ARG	1	0.887	0.928	38.577	0.002	0.002	0.000	0.000	0.000	0.000
213	B	1654	GLY	0	0.001	-0.010	41.289	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	1655	ALA	0	0.053	0.022	44.439	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	1656	HIS	0	-0.029	-0.022	45.822	0.003	0.003	0.000	0.000	0.000	0.000
216	B	1657	ASN	0	0.023	-0.005	44.470	0.000	0.000	0.000	0.000	0.000	0.000
217	B	1658	ILE	0	0.069	0.070	46.309	0.001	0.001	0.000	0.000	0.000	0.000
218	B	1659	VAL	0	-0.018	-0.028	48.548	0.000	0.000	0.000	0.000	0.000	0.000
219	B	1660	GLN	0	0.025	0.008	47.151	0.000	0.000	0.000	0.000	0.000	0.000
220	B	1661	GLY	0	0.105	0.053	47.485	0.001	0.001	0.000	0.000	0.000	0.000
221	B	1662	ARG	1	0.931	0.976	48.144	0.011	0.011	0.000	0.000	0.000	0.000
222	B	1663	LYS	1	0.895	0.946	51.559	0.001	0.001	0.000	0.000	0.000	0.000
223	B	1664	PHE	0	0.047	0.027	46.362	0.001	0.001	0.000	0.000	0.000	0.000
224	B	1665	LEU	0	0.042	0.026	48.186	0.001	0.001	0.000	0.000	0.000	0.000
225	B	1666	THR	0	-0.038	-0.037	51.503	0.000	0.000	0.000	0.000	0.000	0.000
226	B	1667	GLN	0	-0.084	-0.034	53.138	0.001	0.001	0.000	0.000	0.000	0.000
227	B	1668	HIS	0	0.015	0.021	50.389	0.000	0.000	0.000	0.000	0.000	0.000
228	B	1669	ARG	1	0.924	0.947	52.784	0.009	0.009	0.000	0.000	0.000	0.000
229	B	1670	GLY	0	-0.038	-0.014	54.848	0.002	0.002	0.000	0.000	0.000	0.000
230	B	1671	LEU	0	0.061	0.036	48.822	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	1672	VAL	0	0.012	-0.003	49.530	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	1673	VAL	0	-0.028	-0.020	51.370	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	1674	HIS	0	-0.034	-0.017	52.290	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	1675	VAL	0	-0.033	-0.010	47.276	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	1676	LEU	0	-0.032	-0.014	48.688	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	1677	LYS	1	0.903	0.974	51.223	0.011	0.011	0.000	0.000	0.000	0.000
237	B	1678	LYS	1	0.981	0.999	49.836	0.020	0.020	0.000	0.000	0.000	0.000
238	B	1706	ARG	1	0.927	0.946	39.557	0.029	0.029	0.000	0.000	0.000	0.000
239	B	1707	ASP	-1	-0.846	-0.927	43.077	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	1708	GLU	-1	-0.933	-0.974	45.222	-0.014	-0.014	0.000	0.000	0.000	0.000
241	B	1709	ILE	0	-0.049	-0.027	42.704	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	1710	LEU	0	0.003	-0.006	38.803	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	1711	ALA	0	0.020	0.017	42.309	0.000	0.000	0.000	0.000	0.000	0.000
244	B	1712	GLN	0	0.000	-0.001	44.901	0.000	0.000	0.000	0.000	0.000	0.000
245	B	1713	GLN	0	-0.058	-0.047	39.440	-0.005	-0.005	0.000	0.000	0.000	0.000
246	B	1714	ALA	0	0.016	0.019	40.119	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	1715	LEU	0	-0.004	0.005	41.299	0.001	0.001	0.000	0.000	0.000	0.000
248	B	1716	GLU	-1	-0.949	-0.997	44.208	-0.031	-0.031	0.000	0.000	0.000	0.000
249	B	1717	GLU	-1	-0.839	-0.892	37.322	-0.055	-0.055	0.000	0.000	0.000	0.000
250	B	1718	ARG	1	0.843	0.908	35.977	0.023	0.023	0.000	0.000	0.000	0.000
251	B	1719	ILE	0	-0.050	-0.033	41.465	0.002	0.002	0.000	0.000	0.000	0.000
252	B	1720	GLU	-1	-0.926	-0.945	42.439	-0.053	-0.053	0.000	0.000	0.000	0.000
253	B	1721	GLU	-1	-0.865	-0.929	36.502	-0.034	-0.034	0.000	0.000	0.000	0.000
254	B	1722	LEU	0	-0.044	-0.019	40.887	0.001	0.001	0.000	0.000	0.000	0.000
255	B	1723	ALA	0	0.004	-0.006	43.247	0.001	0.001	0.000	0.000	0.000	0.000
256	B	1724	GLU	-1	-0.912	-0.950	39.412	-0.059	-0.059	0.000	0.000	0.000	0.000
257	B	1725	ALA	0	-0.026	-0.019	40.920	0.000	0.000	0.000	0.000	0.000	0.000
258	B	1726	PHE	0	0.020	-0.003	42.321	0.002	0.002	0.000	0.000	0.000	0.000
259	B	1727	MET	0	0.003	0.000	45.666	0.001	0.001	0.000	0.000	0.000	0.000
260	B	1728	LEU	0	-0.010	-0.006	39.713	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	1729	LEU	0	-0.016	-0.011	43.874	0.001	0.001	0.000	0.000	0.000	0.000
262	B	1730	ILE	0	-0.026	-0.015	45.310	0.002	0.002	0.000	0.000	0.000	0.000
263	B	1731	THR	0	-0.040	-0.010	45.158	0.001	0.001	0.000	0.000	0.000	0.000
264	B	1732	ALA	0	-0.026	0.012	43.972	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	1733	THR	0	-0.105	-0.067	46.030	0.005	0.005	0.000	0.000	0.000	0.000
266	B	1734	GLY	0	0.054	0.021	49.290	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	1735	PHE	0	-0.046	-0.019	51.906	0.001	0.001	0.000	0.000	0.000	0.000
268	B	1736	LEU	0	0.038	0.000	53.026	0.001	0.001	0.000	0.000	0.000	0.000
269	B	1737	GLU	-1	-0.939	-0.964	54.977	-0.027	-0.027	0.000	0.000	0.000	0.000
270	B	1738	TYR	0	-0.133	-0.070	56.352	0.002	0.002	0.000	0.000	0.000	0.000
271	B	1739	GLU	-1	-0.894	-0.919	56.974	-0.012	-0.012	0.000	0.000	0.000	0.000

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