FMO DATABASE

FMODB ID: VQV51

Calculation Name: 5NNL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NNL

Chain ID: A

ChEMBL ID:

UniProt ID: G0S583

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5252902.278242
FMO2-HF: Nuclear repulsion	5124460.9368
FMO2-HF: Total energy	-128441.341442
FMO2-MP2: Total energy	-128818.996522

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(A:1519:HIS)

Summations of interaction energy for fragment #1(A:1519:HIS)

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.
0.537	2.953	0.125	-0.707	-1.836	0.003

Interaction energy analysis for fragmet #1(A:1519:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.014

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	A	1521	THR	0	0.032	0.016	3.858	-1.198	0.080	-0.010	-0.463	-0.806	0.003
4	A	1522	ILE	0	-0.065	-0.026	5.745	0.286	0.286	0.000	0.000	0.000	0.000
5	A	1523	GLN	0	-0.034	-0.028	9.546	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	1524	LEU	0	-0.014	-0.010	12.648	0.094	0.094	0.000	0.000	0.000	0.000
7	A	1525	PRO	0	0.020	0.015	15.860	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	1526	GLY	0	0.016	0.002	18.829	0.022	0.022	0.000	0.000	0.000	0.000
9	A	1527	LEU	0	-0.020	0.008	16.695	0.022	0.022	0.000	0.000	0.000	0.000
10	A	1528	ILE	0	-0.018	-0.017	21.052	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	1529	ASN	0	0.042	0.009	24.146	0.037	0.037	0.000	0.000	0.000	0.000
12	A	1530	ILE	0	0.020	0.012	26.083	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	1531	ALA	0	0.015	-0.003	28.931	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	1532	ALA	0	0.039	0.034	28.618	0.012	0.012	0.000	0.000	0.000	0.000
15	A	1533	PHE	0	0.034	0.008	29.950	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	1534	VAL	0	0.018	0.008	31.425	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	1535	PRO	0	0.006	0.010	33.093	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	1536	GLY	0	0.055	0.026	36.290	0.001	0.001	0.000	0.000	0.000	0.000
19	A	1537	LEU	0	-0.018	-0.001	36.266	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	1538	VAL	0	0.019	0.000	38.582	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	1539	THR	0	-0.010	0.008	41.345	0.000	0.000	0.000	0.000	0.000	0.000
22	A	1540	ARG	1	0.871	0.915	42.373	0.011	0.011	0.000	0.000	0.000	0.000
23	A	1541	ASP	-1	-0.829	-0.912	42.066	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	1542	SER	0	-0.023	0.009	38.485	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	1543	GLU	-1	-0.801	-0.900	34.296	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	1544	ASP	-1	-0.837	-0.920	33.414	0.014	0.014	0.000	0.000	0.000	0.000
27	A	1545	LEU	0	0.009	-0.005	32.139	0.004	0.004	0.000	0.000	0.000	0.000
28	A	1546	GLN	0	-0.023	-0.013	31.122	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	1547	ARG	1	0.907	0.943	27.329	0.000	0.000	0.000	0.000	0.000	0.000
30	A	1548	VAL	0	0.031	0.007	27.526	0.002	0.002	0.000	0.000	0.000	0.000
31	A	1549	THR	0	-0.041	-0.026	26.606	0.005	0.005	0.000	0.000	0.000	0.000
32	A	1550	GLN	0	-0.038	-0.006	25.128	0.008	0.008	0.000	0.000	0.000	0.000
33	A	1551	ALA	0	0.024	0.007	22.858	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	1552	SER	0	-0.048	-0.037	21.742	0.025	0.025	0.000	0.000	0.000	0.000
35	A	1553	ILE	0	0.011	0.003	20.968	0.016	0.016	0.000	0.000	0.000	0.000
36	A	1554	ALA	0	-0.026	-0.014	18.927	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	1555	ALA	0	0.013	0.009	17.116	0.001	0.001	0.000	0.000	0.000	0.000
38	A	1556	GLY	0	0.017	0.009	17.133	0.048	0.048	0.000	0.000	0.000	0.000
39	A	1557	TYR	0	-0.084	-0.040	18.014	0.012	0.012	0.000	0.000	0.000	0.000
40	A	1558	SER	0	0.040	-0.003	21.629	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	1559	MET	0	-0.044	0.006	23.543	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	1560	ILE	0	0.008	-0.001	26.195	0.020	0.020	0.000	0.000	0.000	0.000
43	A	1561	ARG	1	0.862	0.932	28.504	-0.103	-0.103	0.000	0.000	0.000	0.000
44	A	1562	ILE	0	-0.026	-0.017	31.601	0.008	0.008	0.000	0.000	0.000	0.000
45	A	1563	MET	0	-0.044	-0.012	32.816	0.005	0.005	0.000	0.000	0.000	0.000
46	A	1564	PRO	0	-0.011	0.007	35.300	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	1565	VAL	0	-0.003	0.003	38.791	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	1566	SER	0	-0.066	-0.040	37.660	0.002	0.002	0.000	0.000	0.000	0.000
49	A	1567	LYS	1	0.797	0.878	38.377	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	1568	ASP	-1	-0.840	-0.908	39.698	0.041	0.041	0.000	0.000	0.000	0.000
51	A	1569	GLY	0	0.038	0.019	42.623	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	1570	SER	0	0.015	0.018	42.193	0.004	0.004	0.000	0.000	0.000	0.000
53	A	1571	ILE	0	-0.015	-0.001	39.603	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	1572	SER	0	0.000	-0.009	43.351	0.005	0.005	0.000	0.000	0.000	0.000
55	A	1573	ASP	-1	-0.697	-0.813	46.585	0.023	0.023	0.000	0.000	0.000	0.000
56	A	1574	VAL	0	0.035	0.026	47.422	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	1575	LYS	1	0.930	0.964	48.097	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	1576	SER	0	-0.024	-0.045	45.298	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	1577	LEU	0	-0.010	0.006	41.868	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1578	LYS	1	0.824	0.892	43.204	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	1579	VAL	0	-0.055	-0.009	43.083	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	1580	ALA	0	0.040	0.030	39.429	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	1581	GLN	0	0.017	-0.010	39.467	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	1582	GLN	0	-0.047	-0.026	40.680	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	1583	ASN	0	-0.016	-0.010	38.133	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	1584	SER	0	-0.029	-0.021	36.159	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	1585	LYS	1	0.891	0.945	36.540	0.005	0.005	0.000	0.000	0.000	0.000
68	A	1586	ARG	1	0.754	0.881	35.229	0.021	0.021	0.000	0.000	0.000	0.000
69	A	1587	GLY	0	0.018	0.019	34.099	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	1588	VAL	0	-0.022	-0.009	30.448	0.005	0.005	0.000	0.000	0.000	0.000
71	A	1589	TYR	0	0.030	-0.013	25.802	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	1590	CYS	0	-0.042	-0.001	25.179	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	1591	ASP	-1	-0.741	-0.859	26.733	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	1592	PHE	0	-0.032	-0.022	28.830	0.012	0.012	0.000	0.000	0.000	0.000
75	A	1593	ASN	0	0.069	0.038	31.457	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	1594	LEU	0	0.027	0.030	34.389	0.007	0.007	0.000	0.000	0.000	0.000
77	A	1595	SER	0	-0.040	-0.030	37.062	0.007	0.007	0.000	0.000	0.000	0.000
78	A	1596	ILE	0	0.017	0.002	38.996	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	1597	THR	0	0.000	-0.008	42.218	0.007	0.007	0.000	0.000	0.000	0.000
80	A	1598	ALA	0	-0.010	-0.001	43.969	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	1599	THR	0	0.044	-0.001	46.936	0.001	0.001	0.000	0.000	0.000	0.000
82	A	1600	SER	0	-0.015	-0.042	49.980	0.002	0.002	0.000	0.000	0.000	0.000
83	A	1601	ASP	-1	-0.906	-0.908	53.064	0.042	0.042	0.000	0.000	0.000	0.000
84	A	1602	ASN	0	-0.043	-0.032	48.160	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	1603	ALA	0	-0.004	0.014	50.913	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1604	ASN	0	-0.006	0.000	51.831	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	1605	GLN	0	0.039	-0.004	50.845	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	1606	ILE	0	-0.010	0.000	46.869	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1607	SER	0	-0.030	-0.014	47.670	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	1608	SER	0	-0.093	-0.061	49.341	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	1609	VAL	0	0.026	0.008	45.646	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	1610	ALA	0	0.012	0.009	44.839	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1611	GLY	0	-0.041	-0.019	43.575	0.003	0.003	0.000	0.000	0.000	0.000
94	A	1612	GLU	-1	-0.829	-0.900	42.832	0.012	0.012	0.000	0.000	0.000	0.000
95	A	1613	VAL	0	-0.026	-0.006	39.733	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1614	GLY	0	0.071	0.052	36.797	0.002	0.002	0.000	0.000	0.000	0.000
97	A	1615	SER	0	-0.008	-0.014	37.280	0.003	0.003	0.000	0.000	0.000	0.000
98	A	1616	LEU	0	0.018	0.042	39.164	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	1617	PHE	0	-0.035	-0.022	38.202	0.006	0.006	0.000	0.000	0.000	0.000
100	A	1618	ILE	0	0.020	-0.006	40.996	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	1619	PRO	0	0.013	0.039	41.708	0.006	0.006	0.000	0.000	0.000	0.000
102	A	1620	PHE	0	0.063	0.002	43.330	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	1621	ASN	0	-0.030	-0.010	42.365	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	1622	HIS	0	-0.010	-0.007	43.543	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	1623	LEU	0	-0.057	-0.007	47.883	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1624	SER	0	0.057	0.022	50.828	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1625	ASP	-1	-0.822	-0.904	54.260	0.066	0.066	0.000	0.000	0.000	0.000
108	A	1626	ASN	0	-0.053	-0.017	56.523	0.001	0.001	0.000	0.000	0.000	0.000
109	A	1627	ILE	0	0.017	0.006	57.815	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1628	SER	0	0.022	0.018	56.001	0.003	0.003	0.000	0.000	0.000	0.000
111	A	1629	LYS	1	0.901	0.928	50.281	-0.068	-0.068	0.000	0.000	0.000	0.000
112	A	1630	VAL	0	0.028	0.020	51.627	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1631	THR	0	0.014	0.000	52.695	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1632	GLN	0	-0.019	-0.024	52.663	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	1633	VAL	0	-0.003	0.000	47.699	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1634	GLU	-1	-0.806	-0.899	50.192	0.067	0.067	0.000	0.000	0.000	0.000
117	A	1635	ALA	0	0.001	0.006	52.425	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1636	HIS	0	-0.002	-0.024	48.106	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	1637	PHE	0	-0.036	-0.026	44.695	0.001	0.001	0.000	0.000	0.000	0.000
120	A	1638	ASP	-1	-0.919	-0.943	49.545	0.056	0.056	0.000	0.000	0.000	0.000
121	A	1639	ALA	0	-0.038	-0.008	51.314	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1640	TRP	0	-0.009	0.009	41.939	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	1641	PRO	0	0.013	0.002	45.190	0.002	0.002	0.000	0.000	0.000	0.000
124	A	1642	LYS	1	0.863	0.923	45.186	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	1643	HIS	0	-0.061	-0.033	42.893	0.006	0.006	0.000	0.000	0.000	0.000
126	A	1644	LYS	1	0.971	0.998	39.995	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	1645	PRO	0	-0.010	0.028	36.655	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1646	ILE	0	-0.009	-0.008	39.284	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	1647	ILE	0	-0.008	0.000	34.361	0.007	0.007	0.000	0.000	0.000	0.000
130	A	1648	THR	0	-0.035	-0.030	38.301	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	1649	ASP	-1	-0.832	-0.928	37.854	0.110	0.110	0.000	0.000	0.000	0.000
132	A	1650	ALA	0	0.006	0.014	39.017	0.003	0.003	0.000	0.000	0.000	0.000
133	A	1651	ARG	1	0.860	0.919	35.807	-0.136	-0.136	0.000	0.000	0.000	0.000
134	A	1652	THR	0	0.046	0.013	41.714	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	1653	THR	0	0.022	0.013	43.980	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1654	ASP	-1	-0.885	-0.924	45.090	0.089	0.089	0.000	0.000	0.000	0.000
137	A	1655	LEU	0	-0.044	-0.019	39.447	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1656	ALA	0	0.016	-0.008	43.540	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1657	SER	0	-0.040	-0.022	45.974	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1658	ILE	0	0.006	-0.005	43.168	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	1659	LEU	0	-0.006	0.005	40.616	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1660	LEU	0	0.009	0.008	44.654	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1661	LEU	0	0.012	0.005	48.308	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	1662	ALA	0	0.015	0.000	44.034	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	1663	SER	0	-0.015	-0.009	46.143	0.001	0.001	0.000	0.000	0.000	0.000
146	A	1664	LEU	0	-0.054	-0.022	47.368	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	1665	HIS	1	0.796	0.892	48.828	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	1666	ASN	0	-0.003	-0.007	47.149	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1667	ARG	1	0.768	0.875	42.102	-0.083	-0.083	0.000	0.000	0.000	0.000
150	A	1668	ARG	1	0.889	0.928	34.945	-0.116	-0.116	0.000	0.000	0.000	0.000
151	A	1669	ILE	0	-0.023	0.003	39.882	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	1670	HIS	0	0.019	0.013	31.507	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1671	VAL	0	0.006	-0.018	36.089	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	1672	SER	0	-0.020	-0.041	32.493	0.010	0.010	0.000	0.000	0.000	0.000
155	A	1673	ALA	0	-0.003	-0.008	31.416	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	1674	VAL	0	-0.025	0.001	32.328	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	1675	THR	0	-0.019	-0.035	31.777	0.018	0.018	0.000	0.000	0.000	0.000
158	A	1676	THR	0	-0.021	-0.029	33.664	0.004	0.004	0.000	0.000	0.000	0.000
159	A	1677	LYS	1	0.906	0.920	35.379	-0.217	-0.217	0.000	0.000	0.000	0.000
160	A	1678	ASP	-1	-0.913	-0.947	36.309	0.160	0.160	0.000	0.000	0.000	0.000
161	A	1679	ASP	-1	-0.812	-0.897	37.076	0.147	0.147	0.000	0.000	0.000	0.000
162	A	1680	ILE	0	0.029	0.014	32.121	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	1681	LYS	1	0.965	1.005	35.548	-0.197	-0.197	0.000	0.000	0.000	0.000
164	A	1682	LEU	0	-0.007	0.003	37.991	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	1683	ILE	0	0.020	-0.003	35.254	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	1684	THR	0	-0.015	-0.028	35.768	0.002	0.002	0.000	0.000	0.000	0.000
167	A	1685	LEU	0	-0.047	-0.023	37.407	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	1686	GLY	0	0.024	0.001	40.931	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	1687	LYS	1	0.818	0.890	32.801	-0.204	-0.204	0.000	0.000	0.000	0.000
170	A	1688	GLN	0	-0.008	0.009	39.029	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	1689	LYS	1	0.812	0.907	40.517	-0.136	-0.136	0.000	0.000	0.000	0.000
172	A	1690	GLY	0	0.019	0.020	41.635	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	1691	LEU	0	-0.045	-0.013	42.136	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	1692	LYS	1	0.886	0.956	39.991	-0.094	-0.094	0.000	0.000	0.000	0.000
175	A	1693	VAL	0	-0.020	-0.016	37.215	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	1694	THR	0	-0.006	-0.014	33.270	0.004	0.004	0.000	0.000	0.000	0.000
177	A	1695	CYS	0	-0.071	-0.021	32.599	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	1696	ASP	-1	-0.722	-0.804	28.670	0.187	0.187	0.000	0.000	0.000	0.000
179	A	1697	VAL	0	0.042	0.030	26.171	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	1698	CYS	0	-0.005	0.005	26.948	0.002	0.002	0.000	0.000	0.000	0.000
181	A	1699	VAL	0	0.008	0.006	20.779	0.008	0.008	0.000	0.000	0.000	0.000
182	A	1700	TYR	0	-0.025	-0.055	23.210	0.013	0.013	0.000	0.000	0.000	0.000
183	A	1701	SER	0	0.006	0.004	25.492	0.008	0.008	0.000	0.000	0.000	0.000
184	A	1702	LEU	0	-0.010	0.002	23.178	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	1703	PHE	0	-0.039	-0.026	18.396	0.047	0.047	0.000	0.000	0.000	0.000
186	A	1704	LEU	0	-0.006	0.009	23.873	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	1705	SER	0	0.004	-0.014	27.285	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	1706	GLN	0	-0.009	-0.022	30.739	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	1707	LYS	1	0.913	0.959	31.198	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	1708	ASP	-1	-0.866	-0.915	28.263	0.274	0.274	0.000	0.000	0.000	0.000
191	A	1709	CYS	0	-0.068	-0.029	30.920	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	1710	PRO	0	0.001	0.007	33.788	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	1711	GLY	0	-0.004	0.005	37.200	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	1713	HIS	0	0.013	-0.001	35.722	0.014	0.014	0.000	0.000	0.000	0.000
195	A	1714	PHE	0	-0.008	0.000	33.390	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1715	LEU	0	-0.034	-0.007	29.950	0.005	0.005	0.000	0.000	0.000	0.000
197	A	1716	PRO	0	0.016	0.025	30.148	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	1717	THR	0	0.005	-0.027	33.187	0.006	0.006	0.000	0.000	0.000	0.000
199	A	1718	PRO	0	-0.007	-0.033	31.408	0.012	0.012	0.000	0.000	0.000	0.000
200	A	1719	GLU	-1	-0.797	-0.871	31.519	0.220	0.220	0.000	0.000	0.000	0.000
201	A	1720	ASP	-1	-0.779	-0.854	33.424	0.201	0.201	0.000	0.000	0.000	0.000
202	A	1721	GLN	0	0.018	0.001	26.976	0.010	0.010	0.000	0.000	0.000	0.000
203	A	1722	GLU	-1	-0.966	-0.975	28.493	0.332	0.332	0.000	0.000	0.000	0.000
204	A	1723	ALA	0	0.028	0.014	29.402	0.013	0.013	0.000	0.000	0.000	0.000
205	A	1724	LEU	0	-0.026	-0.021	28.543	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1725	TRP	0	-0.060	-0.047	19.858	0.036	0.036	0.000	0.000	0.000	0.000
207	A	1726	GLU	-1	-0.955	-0.971	26.532	0.292	0.292	0.000	0.000	0.000	0.000
208	A	1727	HIS	0	-0.099	-0.056	29.202	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	1728	LEU	0	0.042	0.033	22.889	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	1729	PRO	0	-0.028	-0.009	26.828	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	1730	ILE	0	-0.048	-0.010	28.343	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	1731	ILE	0	0.061	0.027	27.116	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	1732	ASP	-1	-0.745	-0.842	27.583	0.219	0.219	0.000	0.000	0.000	0.000
214	A	1733	VAL	0	-0.029	-0.011	26.341	0.006	0.006	0.000	0.000	0.000	0.000
215	A	1734	PHE	0	0.021	0.003	20.753	0.014	0.014	0.000	0.000	0.000	0.000
216	A	1735	SER	0	-0.020	-0.027	25.255	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	1736	ILE	0	-0.023	-0.001	23.429	0.020	0.020	0.000	0.000	0.000	0.000
218	A	1737	GLY	0	0.047	0.000	26.361	0.004	0.004	0.000	0.000	0.000	0.000
219	A	1738	SER	0	0.038	0.006	30.048	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	1739	LEU	0	-0.016	0.014	29.035	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	1740	PRO	0	0.039	0.010	26.873	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	1741	TYR	0	0.031	0.014	29.175	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	1742	GLN	0	-0.018	-0.009	32.091	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	1743	LEU	0	-0.002	-0.002	28.889	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	1744	ALA	0	0.020	0.011	30.747	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	1745	HIS	0	0.000	-0.001	32.586	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	1746	PHE	0	-0.034	-0.017	36.047	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	1747	LEU	0	-0.009	-0.011	31.856	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	1748	LYS	1	0.906	0.968	35.583	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	1749	LYS	1	0.837	0.917	31.216	-0.084	-0.084	0.000	0.000	0.000	0.000
231	A	1750	GLU	-1	-0.890	-0.941	31.631	0.006	0.006	0.000	0.000	0.000	0.000
232	A	1751	ALA	0	-0.020	-0.003	32.715	0.009	0.009	0.000	0.000	0.000	0.000
233	A	1752	ASP	-1	-0.751	-0.859	28.550	0.020	0.020	0.000	0.000	0.000	0.000
234	A	1753	VAL	0	-0.042	-0.024	30.210	0.013	0.013	0.000	0.000	0.000	0.000
235	A	1754	THR	0	-0.058	-0.049	25.441	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1755	VAL	0	0.026	0.017	25.262	0.012	0.012	0.000	0.000	0.000	0.000
237	A	1756	GLY	0	0.024	0.012	23.727	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1757	ILE	0	-0.046	-0.020	22.064	0.029	0.029	0.000	0.000	0.000	0.000
239	A	1758	ALA	0	0.026	0.002	18.647	0.016	0.016	0.000	0.000	0.000	0.000
240	A	1759	ASP	-1	-0.770	-0.833	17.841	0.280	0.280	0.000	0.000	0.000	0.000
241	A	1760	ALA	0	-0.003	-0.004	18.401	0.066	0.066	0.000	0.000	0.000	0.000
242	A	1761	LEU	0	0.075	0.038	14.763	0.055	0.055	0.000	0.000	0.000	0.000
243	A	1762	PRO	0	0.053	0.016	13.743	0.097	0.097	0.000	0.000	0.000	0.000
244	A	1763	LEU	0	-0.021	0.023	14.353	0.142	0.142	0.000	0.000	0.000	0.000
245	A	1764	LEU	0	0.000	0.005	16.396	0.078	0.078	0.000	0.000	0.000	0.000
246	A	1765	LEU	0	-0.009	-0.007	11.184	0.083	0.083	0.000	0.000	0.000	0.000
247	A	1766	THR	0	0.026	-0.009	11.776	0.267	0.267	0.000	0.000	0.000	0.000
248	A	1767	ALA	0	0.022	0.018	12.875	0.105	0.105	0.000	0.000	0.000	0.000
249	A	1768	VAL	0	-0.058	-0.025	11.503	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	1769	VAL	0	-0.087	-0.039	8.300	0.216	0.216	0.000	0.000	0.000	0.000
251	A	1770	ASP	-1	-0.863	-0.916	10.918	1.172	1.172	0.000	0.000	0.000	0.000
252	A	1771	GLY	0	-0.033	-0.012	13.786	-0.096	-0.096	0.000	0.000	0.000	0.000
253	A	1772	ARG	1	0.799	0.896	15.473	-0.858	-0.858	0.000	0.000	0.000	0.000
254	A	1773	LEU	0	-0.011	0.005	16.539	-0.107	-0.107	0.000	0.000	0.000	0.000
255	A	1774	THR	0	0.023	0.003	15.380	0.093	0.093	0.000	0.000	0.000	0.000
256	A	1775	VAL	0	0.060	0.015	11.776	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	1776	ASP	-1	-0.825	-0.913	14.866	0.291	0.291	0.000	0.000	0.000	0.000
258	A	1777	TYR	0	-0.037	-0.013	18.428	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	1778	VAL	0	0.028	0.003	15.900	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	1779	LYS	1	0.781	0.891	17.781	-0.334	-0.334	0.000	0.000	0.000	0.000
261	A	1780	THR	0	-0.003	-0.020	19.367	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	1781	ARG	1	0.843	0.918	22.144	-0.352	-0.352	0.000	0.000	0.000	0.000
263	A	1782	LEU	0	0.013	0.008	19.020	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	1783	HIS	0	-0.009	-0.018	21.565	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	1784	ASP	-1	-0.799	-0.900	22.636	0.216	0.216	0.000	0.000	0.000	0.000
266	A	1785	ASN	0	-0.005	-0.014	25.451	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	1786	PRO	0	-0.032	-0.013	25.477	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	1787	LYS	1	0.864	0.927	26.470	-0.098	-0.098	0.000	0.000	0.000	0.000
269	A	1788	GLU	-1	-0.841	-0.884	29.135	0.123	0.123	0.000	0.000	0.000	0.000
270	A	1789	ILE	0	-0.014	-0.020	30.531	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	1790	PHE	0	-0.084	-0.053	31.865	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	1791	GLU	-1	-0.907	-0.959	33.839	0.067	0.067	0.000	0.000	0.000	0.000
273	A	1792	LEU	0	-0.044	-0.013	29.449	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	1793	HIS	0	0.022	0.004	31.361	0.005	0.005	0.000	0.000	0.000	0.000
275	A	1794	ASP	-1	-0.875	-0.928	27.574	0.061	0.061	0.000	0.000	0.000	0.000
276	A	1795	GLN	0	-0.040	-0.032	25.406	0.002	0.002	0.000	0.000	0.000	0.000
277	A	1796	VAL	0	0.029	0.011	25.056	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	1797	GLY	0	-0.003	-0.006	23.094	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	1798	ALA	0	-0.026	-0.001	21.870	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	1799	THR	0	-0.074	-0.028	17.291	0.013	0.013	0.000	0.000	0.000	0.000
281	A	1800	VAL	0	0.034	0.020	13.826	-0.036	-0.036	0.000	0.000	0.000	0.000
282	A	1801	GLU	-1	-0.828	-0.888	9.536	-0.590	-0.590	0.000	0.000	0.000	0.000
283	A	1802	ILE	0	0.011	0.004	8.982	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	1803	GLU	-1	-0.779	-0.887	4.123	-0.804	-0.594	-0.001	-0.015	-0.195	0.000
285	A	1804	LEU	0	-0.017	-0.010	5.586	0.639	0.639	0.000	0.000	0.000	0.000
286	A	1805	ASP	-1	-0.763	-0.859	3.053	6.082	6.672	0.137	-0.218	-0.509	0.000
287	A	1806	ARG	1	0.707	0.830	4.514	1.174	1.512	-0.001	-0.011	-0.326	0.000
288	A	1807	ALA	0	0.009	-0.011	5.789	-0.838	-0.838	0.000	0.000	0.000	0.000
289	A	1808	PHE	0	-0.020	-0.012	8.369	-0.369	-0.369	0.000	0.000	0.000	0.000
290	A	1809	ALA	0	0.018	0.008	11.306	0.090	0.090	0.000	0.000	0.000	0.000
291	A	1810	VAL	0	0.007	0.003	14.707	-0.046	-0.046	0.000	0.000	0.000	0.000
292	A	1811	PRO	0	0.001	0.006	17.694	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	1812	THR	0	-0.039	-0.056	19.855	0.029	0.029	0.000	0.000	0.000	0.000
294	A	1813	GLU	-1	-0.923	-0.942	21.408	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	1814	GLY	0	-0.009	0.005	23.566	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	1815	VAL	0	0.003	0.000	23.971	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	1816	TRP	0	0.010	0.007	24.856	0.016	0.016	0.000	0.000	0.000	0.000
298	A	1817	SER	0	0.065	-0.010	22.721	0.015	0.015	0.000	0.000	0.000	0.000
299	A	1818	PRO	0	-0.069	-0.024	25.003	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	1819	PHE	0	-0.008	-0.017	20.332	0.019	0.019	0.000	0.000	0.000	0.000
301	A	1820	ALA	0	0.050	0.026	20.393	0.023	0.023	0.000	0.000	0.000	0.000
302	A	1821	GLY	0	-0.019	-0.003	19.457	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1822	LYS	1	0.868	0.944	18.246	-0.267	-0.267	0.000	0.000	0.000	0.000
304	A	1823	VAL	0	-0.021	-0.011	11.619	-0.035	-0.035	0.000	0.000	0.000	0.000
305	A	1824	LEU	0	-0.009	0.008	13.411	0.034	0.034	0.000	0.000	0.000	0.000
306	A	1825	LYS	1	0.809	0.874	6.432	-4.379	-4.379	0.000	0.000	0.000	0.000
307	A	1826	GLY	0	0.022	0.014	8.681	-0.171	-0.171	0.000	0.000	0.000	0.000
308	A	1827	VAL	0	-0.012	0.011	7.943	-0.233	-0.233	0.000	0.000	0.000	0.000
309	A	1828	VAL	0	0.036	0.008	9.020	-0.052	-0.052	0.000	0.000	0.000	0.000
310	A	1829	GLN	0	0.031	0.018	6.960	-0.205	-0.205	0.000	0.000	0.000	0.000
311	A	1830	ARG	1	0.835	0.897	9.985	0.337	0.337	0.000	0.000	0.000	0.000
312	A	1831	VAL	0	-0.007	0.010	13.302	0.072	0.072	0.000	0.000	0.000	0.000
313	A	1832	THR	0	-0.072	-0.037	16.597	-0.047	-0.047	0.000	0.000	0.000	0.000
314	A	1833	PHE	0	0.041	0.005	19.435	0.037	0.037	0.000	0.000	0.000	0.000
315	A	1834	GLN	0	0.030	0.037	22.967	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	1835	ASP	-1	-0.852	-0.915	25.061	-0.119	-0.119	0.000	0.000	0.000	0.000
317	A	1836	GLN	0	-0.060	-0.026	23.741	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	1837	VAL	0	0.016	-0.007	17.620	0.009	0.009	0.000	0.000	0.000	0.000
319	A	1838	ALA	0	0.026	0.018	20.336	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	1839	CYS	0	-0.084	-0.021	16.620	0.008	0.008	0.000	0.000	0.000	0.000
321	A	1840	LEU	0	0.028	0.005	14.165	-0.042	-0.042	0.000	0.000	0.000	0.000
322	A	1841	ASP	-1	-0.782	-0.860	10.391	-0.769	-0.769	0.000	0.000	0.000	0.000
323	A	1842	GLY	0	-0.024	-0.005	12.529	0.065	0.065	0.000	0.000	0.000	0.000
324	A	1843	VAL	0	-0.036	-0.014	14.941	0.038	0.038	0.000	0.000	0.000	0.000
325	A	1844	PHE	0	0.057	0.014	17.885	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	1845	GLN	0	-0.032	-0.016	18.616	-0.040	-0.040	0.000	0.000	0.000	0.000
327	A	1846	PRO	0	-0.030	-0.012	21.973	0.021	0.021	0.000	0.000	0.000	0.000
328	A	1847	ILE	0	-0.024	-0.004	23.668	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	1848	PRO	0	0.013	-0.012	26.428	0.015	0.015	0.000	0.000	0.000	0.000
330	A	1849	PRO	0	-0.033	0.000	28.757	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1850	LYS	1	0.799	0.876	28.940	0.096	0.096	0.000	0.000	0.000	0.000
332	A	1851	GLY	0	-0.006	0.018	29.792	0.002	0.002	0.000	0.000	0.000	0.000
333	A	1852	ALA	0	-0.044	-0.034	30.431	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	1853	ASP	-1	-0.845	-0.935	32.754	0.027	0.027	0.000	0.000	0.000	0.000
335	A	1854	MET	0	-0.039	-0.025	31.774	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	1855	SER	0	-0.085	-0.038	35.163	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1519:HIS)