FMO DATABASE

FMODB ID: YV9Z2

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:

Apendix: None

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	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5239150.004919
FMO2-HF: Nuclear repulsion	5110708.984409
FMO2-HF: Total energy	-128441.02051
FMO2-MP2: Total energy	-128818.719407

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.
0.287	2.785	0.059	-0.795	-1.76	0.004

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 : -0.014 / q_NPA : -0.017

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	0.047	0.019	3.803	-1.598	-0.119	-0.020	-0.586	-0.872	0.004
4	A	1522	ILE	0	-0.049	-0.015	6.047	0.249	0.249	0.000	0.000	0.000	0.000
5	A	1523	GLN	0	-0.012	-0.009	9.772	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	1524	LEU	0	-0.010	-0.008	12.735	0.075	0.075	0.000	0.000	0.000	0.000
7	A	1525	PRO	0	0.023	0.011	15.550	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	1526	GLY	0	0.028	0.020	18.490	0.025	0.025	0.000	0.000	0.000	0.000
9	A	1527	LEU	0	-0.028	-0.002	16.683	0.021	0.021	0.000	0.000	0.000	0.000
10	A	1528	ILE	0	-0.005	-0.015	20.982	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	1529	ASN	0	0.042	0.015	24.269	0.036	0.036	0.000	0.000	0.000	0.000
12	A	1530	ILE	0	0.017	0.011	25.832	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	1531	ALA	0	0.013	-0.008	28.692	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	1532	ALA	0	0.030	0.028	28.380	0.013	0.013	0.000	0.000	0.000	0.000
15	A	1533	PHE	0	0.021	0.000	29.776	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	1534	VAL	0	0.019	0.015	31.480	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	1535	PRO	0	0.013	0.008	33.200	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	1536	GLY	0	0.040	-0.002	36.438	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	1537	LEU	0	-0.014	0.001	36.263	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	1538	VAL	0	0.001	-0.013	38.355	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	1539	THR	0	-0.018	0.000	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	1540	ARG	1	0.882	0.930	42.049	0.000	0.000	0.000	0.000	0.000	0.000
23	A	1541	ASP	-1	-0.858	-0.922	41.830	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1542	SER	0	-0.025	-0.006	38.156	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	1543	GLU	-1	-0.820	-0.910	33.975	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	1544	ASP	-1	-0.830	-0.909	33.552	0.035	0.035	0.000	0.000	0.000	0.000
27	A	1545	LEU	0	0.022	0.002	32.183	0.005	0.005	0.000	0.000	0.000	0.000
28	A	1546	GLN	0	-0.010	-0.013	31.156	0.002	0.002	0.000	0.000	0.000	0.000
29	A	1547	ARG	1	0.916	0.947	27.239	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	1548	VAL	0	0.016	0.003	27.553	0.005	0.005	0.000	0.000	0.000	0.000
31	A	1549	THR	0	-0.035	-0.027	26.531	0.007	0.007	0.000	0.000	0.000	0.000
32	A	1550	GLN	0	-0.048	-0.012	25.281	0.005	0.005	0.000	0.000	0.000	0.000
33	A	1551	ALA	0	0.023	0.005	22.765	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	1552	SER	0	-0.034	-0.029	21.698	0.029	0.029	0.000	0.000	0.000	0.000
35	A	1553	ILE	0	0.014	0.015	21.051	0.019	0.019	0.000	0.000	0.000	0.000
36	A	1554	ALA	0	-0.026	-0.020	18.904	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	1555	ALA	0	0.003	0.003	17.171	0.012	0.012	0.000	0.000	0.000	0.000
38	A	1556	GLY	0	0.004	0.006	17.089	0.051	0.051	0.000	0.000	0.000	0.000
39	A	1557	TYR	0	-0.064	-0.036	17.929	0.016	0.016	0.000	0.000	0.000	0.000
40	A	1558	SER	0	0.027	-0.011	21.556	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	1559	MET	0	-0.036	0.003	23.513	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	1560	ILE	0	0.007	0.005	25.774	0.023	0.023	0.000	0.000	0.000	0.000
43	A	1561	ARG	1	0.873	0.933	28.205	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	1562	ILE	0	-0.022	-0.008	31.307	0.009	0.009	0.000	0.000	0.000	0.000
45	A	1563	MET	0	-0.051	-0.014	32.672	0.002	0.002	0.000	0.000	0.000	0.000
46	A	1564	PRO	0	-0.019	0.003	35.181	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	1565	VAL	0	0.008	0.005	38.344	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	1566	SER	0	-0.059	-0.029	37.631	0.004	0.004	0.000	0.000	0.000	0.000
49	A	1567	LYS	1	0.810	0.888	38.270	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	1568	ASP	-1	-0.847	-0.906	39.703	0.055	0.055	0.000	0.000	0.000	0.000
51	A	1569	GLY	0	0.035	0.013	42.611	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	1570	SER	0	-0.001	0.001	41.996	0.004	0.004	0.000	0.000	0.000	0.000
53	A	1571	ILE	0	0.006	0.007	39.630	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	1572	SER	0	0.011	0.014	43.369	0.004	0.004	0.000	0.000	0.000	0.000
55	A	1573	ASP	-1	-0.693	-0.824	46.639	0.034	0.034	0.000	0.000	0.000	0.000
56	A	1574	VAL	0	0.028	0.018	47.394	0.000	0.000	0.000	0.000	0.000	0.000
57	A	1575	LYS	1	0.920	0.964	48.058	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	1576	SER	0	-0.040	-0.050	45.086	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	1577	LEU	0	-0.002	0.013	41.794	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1578	LYS	1	0.881	0.935	43.119	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	1579	VAL	0	-0.055	-0.013	43.094	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	1580	ALA	0	0.040	0.027	39.416	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	1581	GLN	0	0.014	-0.008	39.338	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	1582	GLN	0	-0.026	-0.024	40.218	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	1583	ASN	0	-0.029	-0.007	37.948	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	1584	SER	0	-0.048	-0.028	35.870	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	1585	LYS	1	0.918	0.954	36.418	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	1586	ARG	1	0.774	0.903	35.444	0.005	0.005	0.000	0.000	0.000	0.000
69	A	1587	GLY	0	0.018	0.021	34.014	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	1588	VAL	0	-0.012	0.003	30.602	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1589	TYR	0	0.024	-0.018	25.891	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	1590	CYS	0	-0.048	-0.008	25.188	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1591	ASP	-1	-0.757	-0.867	26.896	0.007	0.007	0.000	0.000	0.000	0.000
74	A	1592	PHE	0	-0.017	-0.018	28.833	0.013	0.013	0.000	0.000	0.000	0.000
75	A	1593	ASN	0	0.073	0.047	31.437	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	1594	LEU	0	0.044	0.027	34.383	0.006	0.006	0.000	0.000	0.000	0.000
77	A	1595	SER	0	-0.023	-0.016	37.069	0.006	0.006	0.000	0.000	0.000	0.000
78	A	1596	ILE	0	0.015	-0.001	38.930	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	1597	THR	0	-0.008	-0.008	42.306	0.007	0.007	0.000	0.000	0.000	0.000
80	A	1598	ALA	0	-0.009	0.004	43.663	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	1599	THR	0	0.033	-0.005	46.632	0.002	0.002	0.000	0.000	0.000	0.000
82	A	1600	SER	0	-0.002	-0.015	49.643	0.002	0.002	0.000	0.000	0.000	0.000
83	A	1601	ASP	-1	-0.939	-0.949	53.150	0.047	0.047	0.000	0.000	0.000	0.000
84	A	1602	ASN	0	-0.020	-0.022	47.933	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	1603	ALA	0	-0.021	-0.008	50.693	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	1604	ASN	0	0.006	0.020	51.768	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1605	GLN	0	0.039	-0.003	51.000	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	1606	ILE	0	-0.007	-0.005	46.537	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1607	SER	0	-0.035	-0.015	47.721	0.000	0.000	0.000	0.000	0.000	0.000
90	A	1608	SER	0	-0.090	-0.047	49.503	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	1609	VAL	0	0.018	-0.005	45.738	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	1610	ALA	0	0.031	0.021	44.884	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1611	GLY	0	-0.066	-0.038	43.329	0.003	0.003	0.000	0.000	0.000	0.000
94	A	1612	GLU	-1	-0.824	-0.902	42.468	0.024	0.024	0.000	0.000	0.000	0.000
95	A	1613	VAL	0	-0.034	0.004	39.718	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1614	GLY	0	0.078	0.039	37.071	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1615	SER	0	-0.030	-0.019	36.960	0.007	0.007	0.000	0.000	0.000	0.000
98	A	1616	LEU	0	0.004	0.024	39.118	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	1617	PHE	0	-0.037	-0.018	38.257	0.006	0.006	0.000	0.000	0.000	0.000
100	A	1618	ILE	0	0.028	0.002	40.892	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	1619	PRO	0	0.023	0.043	41.976	0.006	0.006	0.000	0.000	0.000	0.000
102	A	1620	PHE	0	0.065	-0.005	43.527	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	1621	ASN	0	-0.004	0.001	42.991	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	1622	HIS	0	-0.007	-0.011	43.734	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	1623	LEU	0	-0.054	0.001	48.133	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	1624	SER	0	0.050	0.019	51.014	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1625	ASP	-1	-0.831	-0.913	54.343	0.070	0.070	0.000	0.000	0.000	0.000
108	A	1626	ASN	0	-0.048	-0.014	56.490	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1627	ILE	0	0.006	-0.002	57.693	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1628	SER	0	0.029	0.019	56.317	0.003	0.003	0.000	0.000	0.000	0.000
111	A	1629	LYS	1	0.911	0.932	50.693	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	1630	VAL	0	0.030	0.020	51.943	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1631	THR	0	0.012	0.006	53.100	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1632	GLN	0	-0.017	-0.021	52.745	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1633	VAL	0	0.002	0.001	47.736	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1634	GLU	-1	-0.811	-0.895	50.198	0.073	0.073	0.000	0.000	0.000	0.000
117	A	1635	ALA	0	0.005	0.014	52.475	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1636	HIS	0	-0.002	-0.020	48.085	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	1637	PHE	0	-0.047	-0.036	44.952	0.001	0.001	0.000	0.000	0.000	0.000
120	A	1638	ASP	-1	-0.903	-0.943	49.504	0.061	0.061	0.000	0.000	0.000	0.000
121	A	1639	ALA	0	-0.058	-0.017	51.517	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1640	TRP	0	-0.031	-0.002	42.005	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	1641	PRO	0	0.012	0.002	45.360	0.001	0.001	0.000	0.000	0.000	0.000
124	A	1642	LYS	1	0.890	0.937	45.351	-0.077	-0.077	0.000	0.000	0.000	0.000
125	A	1643	HIS	0	-0.035	-0.037	42.545	0.007	0.007	0.000	0.000	0.000	0.000
126	A	1644	LYS	1	0.950	1.001	40.302	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	1645	PRO	0	0.022	0.034	36.726	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1646	ILE	0	-0.010	-0.011	39.361	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	1647	ILE	0	-0.020	-0.015	34.495	0.007	0.007	0.000	0.000	0.000	0.000
130	A	1648	THR	0	-0.033	-0.021	38.529	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	1649	ASP	-1	-0.869	-0.939	37.949	0.125	0.125	0.000	0.000	0.000	0.000
132	A	1650	ALA	0	0.008	0.016	39.017	0.002	0.002	0.000	0.000	0.000	0.000
133	A	1651	ARG	1	0.891	0.938	36.195	-0.145	-0.145	0.000	0.000	0.000	0.000
134	A	1652	THR	0	0.046	0.023	42.018	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	1653	THR	0	0.034	0.016	44.233	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1654	ASP	-1	-0.886	-0.926	45.383	0.094	0.094	0.000	0.000	0.000	0.000
137	A	1655	LEU	0	-0.052	-0.029	39.622	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1656	ALA	0	0.013	-0.013	43.759	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1657	SER	0	-0.043	-0.024	46.038	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1658	ILE	0	0.004	-0.006	43.435	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1659	LEU	0	-0.013	-0.005	40.788	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1660	LEU	0	-0.003	0.005	44.891	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1661	LEU	0	0.020	0.015	48.296	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	1662	ALA	0	0.014	0.005	44.074	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	1663	SER	0	-0.007	-0.009	46.178	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1664	LEU	0	-0.063	-0.026	47.518	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	1665	HIS	1	0.797	0.885	48.849	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	1666	ASN	0	-0.016	-0.005	46.936	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1667	ARG	1	0.788	0.893	41.797	-0.093	-0.093	0.000	0.000	0.000	0.000
150	A	1668	ARG	1	0.863	0.919	35.035	-0.129	-0.129	0.000	0.000	0.000	0.000
151	A	1669	ILE	0	-0.023	-0.002	40.147	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	1670	HIS	0	0.039	0.022	31.661	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1671	VAL	0	0.003	-0.011	36.048	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	1672	SER	0	-0.026	-0.044	32.663	0.010	0.010	0.000	0.000	0.000	0.000
155	A	1673	ALA	0	-0.002	-0.010	31.820	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	1674	VAL	0	-0.002	0.000	32.715	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	1675	THR	0	-0.043	-0.028	32.030	0.016	0.016	0.000	0.000	0.000	0.000
158	A	1676	THR	0	0.013	-0.003	33.805	0.008	0.008	0.000	0.000	0.000	0.000
159	A	1677	LYS	1	0.919	0.929	35.616	-0.205	-0.205	0.000	0.000	0.000	0.000
160	A	1678	ASP	-1	-0.923	-0.959	36.515	0.161	0.161	0.000	0.000	0.000	0.000
161	A	1679	ASP	-1	-0.821	-0.913	37.403	0.153	0.153	0.000	0.000	0.000	0.000
162	A	1680	ILE	0	0.022	0.010	32.404	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	1681	LYS	1	0.964	0.997	35.830	-0.194	-0.194	0.000	0.000	0.000	0.000
164	A	1682	LEU	0	-0.008	0.006	38.180	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	1683	ILE	0	0.023	-0.001	35.589	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	1684	THR	0	-0.003	-0.020	35.847	0.003	0.003	0.000	0.000	0.000	0.000
167	A	1685	LEU	0	-0.055	-0.024	37.426	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	1686	GLY	0	0.022	-0.002	40.992	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	1687	LYS	1	0.820	0.888	32.742	-0.217	-0.217	0.000	0.000	0.000	0.000
170	A	1688	GLN	0	-0.003	0.013	38.992	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	1689	LYS	1	0.799	0.900	40.458	-0.139	-0.139	0.000	0.000	0.000	0.000
172	A	1690	GLY	0	0.019	0.018	41.695	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	1691	LEU	0	-0.040	-0.007	42.147	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	1692	LYS	1	0.898	0.955	39.994	-0.101	-0.101	0.000	0.000	0.000	0.000
175	A	1693	VAL	0	-0.008	-0.007	37.417	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	1694	THR	0	-0.011	-0.016	33.145	0.004	0.004	0.000	0.000	0.000	0.000
177	A	1695	CYS	0	-0.057	-0.021	32.698	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	1696	ASP	-1	-0.732	-0.820	28.968	0.205	0.205	0.000	0.000	0.000	0.000
179	A	1697	VAL	0	0.020	0.018	26.565	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	1698	CYS	0	-0.004	0.001	27.268	0.002	0.002	0.000	0.000	0.000	0.000
181	A	1699	VAL	0	0.030	0.015	20.971	0.011	0.011	0.000	0.000	0.000	0.000
182	A	1700	TYR	0	-0.029	-0.059	23.105	0.010	0.010	0.000	0.000	0.000	0.000
183	A	1701	SER	0	0.007	0.003	25.623	0.004	0.004	0.000	0.000	0.000	0.000
184	A	1702	LEU	0	-0.019	0.000	23.181	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	1703	PHE	0	-0.039	-0.022	19.067	0.037	0.037	0.000	0.000	0.000	0.000
186	A	1704	LEU	0	-0.024	0.004	24.136	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	1705	SER	0	0.012	-0.009	27.468	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	1706	GLN	0	-0.010	-0.027	30.809	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	1707	LYS	1	0.906	0.956	31.389	-0.233	-0.233	0.000	0.000	0.000	0.000
190	A	1708	ASP	-1	-0.857	-0.914	28.233	0.282	0.282	0.000	0.000	0.000	0.000
191	A	1709	CYS	0	-0.079	-0.029	31.093	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	1710	PRO	0	0.020	0.012	34.093	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	1711	GLY	0	-0.033	-0.014	37.402	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	1713	HIS	0	0.042	0.011	36.180	0.014	0.014	0.000	0.000	0.000	0.000
195	A	1714	PHE	0	-0.010	-0.005	33.495	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1715	LEU	0	-0.038	-0.003	30.204	0.007	0.007	0.000	0.000	0.000	0.000
197	A	1716	PRO	0	0.018	0.025	30.427	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	1717	THR	0	0.004	-0.022	33.161	0.008	0.008	0.000	0.000	0.000	0.000
199	A	1718	PRO	0	0.006	-0.022	31.660	0.011	0.011	0.000	0.000	0.000	0.000
200	A	1719	GLU	-1	-0.805	-0.877	31.961	0.216	0.216	0.000	0.000	0.000	0.000
201	A	1720	ASP	-1	-0.796	-0.872	33.743	0.204	0.204	0.000	0.000	0.000	0.000
202	A	1721	GLN	0	0.008	-0.008	27.376	0.009	0.009	0.000	0.000	0.000	0.000
203	A	1722	GLU	-1	-0.954	-0.970	28.957	0.329	0.329	0.000	0.000	0.000	0.000
204	A	1723	ALA	0	0.030	0.011	29.928	0.009	0.009	0.000	0.000	0.000	0.000
205	A	1724	LEU	0	-0.039	-0.019	28.780	0.002	0.002	0.000	0.000	0.000	0.000
206	A	1725	TRP	0	-0.052	-0.040	20.110	0.036	0.036	0.000	0.000	0.000	0.000
207	A	1726	GLU	-1	-0.959	-0.966	26.593	0.314	0.314	0.000	0.000	0.000	0.000
208	A	1727	HIS	0	-0.091	-0.055	29.222	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	1728	LEU	0	0.038	0.035	23.007	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	1729	PRO	0	-0.022	-0.010	26.924	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	1730	ILE	0	-0.044	-0.015	28.488	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	1731	ILE	0	0.043	0.035	27.305	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	1732	ASP	-1	-0.759	-0.847	27.643	0.235	0.235	0.000	0.000	0.000	0.000
214	A	1733	VAL	0	-0.019	-0.011	26.474	0.007	0.007	0.000	0.000	0.000	0.000
215	A	1734	PHE	0	0.016	0.013	20.807	0.010	0.010	0.000	0.000	0.000	0.000
216	A	1735	SER	0	-0.022	-0.025	25.313	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	1736	ILE	0	-0.012	-0.004	23.055	0.019	0.019	0.000	0.000	0.000	0.000
218	A	1737	GLY	0	0.039	0.005	26.248	0.003	0.003	0.000	0.000	0.000	0.000
219	A	1738	SER	0	0.047	0.006	29.859	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	1739	LEU	0	-0.014	0.019	29.150	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	1740	PRO	0	0.026	0.005	26.836	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	1741	TYR	0	0.056	0.019	29.125	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	1742	GLN	0	-0.024	-0.014	31.989	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	1743	LEU	0	-0.004	-0.002	29.111	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	1744	ALA	0	0.030	0.011	30.684	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	1745	HIS	0	-0.015	-0.010	32.571	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	1746	PHE	0	-0.035	-0.016	36.109	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	1747	LEU	0	-0.015	-0.007	32.051	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	1748	LYS	1	0.896	0.961	35.815	-0.073	-0.073	0.000	0.000	0.000	0.000
230	A	1749	LYS	1	0.867	0.940	31.284	-0.105	-0.105	0.000	0.000	0.000	0.000
231	A	1750	GLU	-1	-0.886	-0.940	31.931	0.027	0.027	0.000	0.000	0.000	0.000
232	A	1751	ALA	0	-0.035	-0.006	32.832	0.010	0.010	0.000	0.000	0.000	0.000
233	A	1752	ASP	-1	-0.764	-0.866	28.357	0.044	0.044	0.000	0.000	0.000	0.000
234	A	1753	VAL	0	-0.024	-0.017	30.341	0.013	0.013	0.000	0.000	0.000	0.000
235	A	1754	THR	0	-0.065	-0.049	25.358	0.002	0.002	0.000	0.000	0.000	0.000
236	A	1755	VAL	0	0.011	0.007	25.322	0.016	0.016	0.000	0.000	0.000	0.000
237	A	1756	GLY	0	0.026	0.005	24.008	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1757	ILE	0	-0.047	-0.017	21.833	0.028	0.028	0.000	0.000	0.000	0.000
239	A	1758	ALA	0	0.022	-0.002	18.432	0.021	0.021	0.000	0.000	0.000	0.000
240	A	1759	ASP	-1	-0.761	-0.828	17.699	0.325	0.325	0.000	0.000	0.000	0.000
241	A	1760	ALA	0	-0.031	-0.011	18.555	0.064	0.064	0.000	0.000	0.000	0.000
242	A	1761	LEU	0	0.083	0.034	14.518	0.053	0.053	0.000	0.000	0.000	0.000
243	A	1762	PRO	0	0.061	0.028	13.732	0.098	0.098	0.000	0.000	0.000	0.000
244	A	1763	LEU	0	-0.006	0.031	14.534	0.137	0.137	0.000	0.000	0.000	0.000
245	A	1764	LEU	0	-0.002	0.005	16.813	0.056	0.056	0.000	0.000	0.000	0.000
246	A	1765	LEU	0	-0.018	-0.022	10.938	0.081	0.081	0.000	0.000	0.000	0.000
247	A	1766	THR	0	0.013	-0.019	11.957	0.270	0.270	0.000	0.000	0.000	0.000
248	A	1767	ALA	0	0.027	0.027	13.322	0.062	0.062	0.000	0.000	0.000	0.000
249	A	1768	VAL	0	-0.069	-0.028	11.668	0.004	0.004	0.000	0.000	0.000	0.000
250	A	1769	VAL	0	-0.075	-0.032	8.496	0.171	0.171	0.000	0.000	0.000	0.000
251	A	1770	ASP	-1	-0.890	-0.934	11.134	1.176	1.176	0.000	0.000	0.000	0.000
252	A	1771	GLY	0	-0.039	-0.022	14.105	-0.115	-0.115	0.000	0.000	0.000	0.000
253	A	1772	ARG	1	0.832	0.915	15.813	-0.843	-0.843	0.000	0.000	0.000	0.000
254	A	1773	LEU	0	-0.017	0.002	16.723	-0.098	-0.098	0.000	0.000	0.000	0.000
255	A	1774	THR	0	0.032	0.010	15.615	0.104	0.104	0.000	0.000	0.000	0.000
256	A	1775	VAL	0	0.066	0.017	11.751	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	1776	ASP	-1	-0.850	-0.930	14.957	0.326	0.326	0.000	0.000	0.000	0.000
258	A	1777	TYR	0	-0.032	-0.020	18.309	-0.054	-0.054	0.000	0.000	0.000	0.000
259	A	1778	VAL	0	0.037	0.008	16.255	-0.049	-0.049	0.000	0.000	0.000	0.000
260	A	1779	LYS	1	0.816	0.916	17.654	-0.367	-0.367	0.000	0.000	0.000	0.000
261	A	1780	THR	0	-0.006	-0.013	19.277	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	1781	ARG	1	0.836	0.914	22.107	-0.369	-0.369	0.000	0.000	0.000	0.000
263	A	1782	LEU	0	0.011	0.010	18.886	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	1783	HIS	0	-0.008	-0.018	21.504	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	1784	ASP	-1	-0.809	-0.909	22.678	0.238	0.238	0.000	0.000	0.000	0.000
266	A	1785	ASN	0	-0.010	-0.020	25.487	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	1786	PRO	0	-0.038	-0.018	25.572	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	1787	LYS	1	0.871	0.930	25.962	-0.125	-0.125	0.000	0.000	0.000	0.000
269	A	1788	GLU	-1	-0.838	-0.891	29.096	0.133	0.133	0.000	0.000	0.000	0.000
270	A	1789	ILE	0	-0.037	-0.023	30.738	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	1790	PHE	0	-0.074	-0.052	31.675	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	1791	GLU	-1	-0.924	-0.955	33.915	0.080	0.080	0.000	0.000	0.000	0.000
273	A	1792	LEU	0	-0.050	-0.020	29.346	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	1793	HIS	0	0.022	0.007	31.393	0.005	0.005	0.000	0.000	0.000	0.000
275	A	1794	ASP	-1	-0.874	-0.926	28.075	0.082	0.082	0.000	0.000	0.000	0.000
276	A	1795	GLN	0	-0.043	-0.032	25.226	0.003	0.003	0.000	0.000	0.000	0.000
277	A	1796	VAL	0	0.005	0.001	24.844	0.001	0.001	0.000	0.000	0.000	0.000
278	A	1797	GLY	0	0.010	-0.001	22.932	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	1798	ALA	0	-0.033	-0.001	21.503	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	1799	THR	0	-0.070	-0.044	16.768	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1800	VAL	0	0.035	0.016	13.463	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	1801	GLU	-1	-0.877	-0.904	9.121	-0.575	-0.575	0.000	0.000	0.000	0.000
283	A	1802	ILE	0	0.013	0.001	8.739	0.013	0.013	0.000	0.000	0.000	0.000
284	A	1803	GLU	-1	-0.783	-0.883	4.190	-0.353	-0.172	-0.001	-0.012	-0.168	0.000
285	A	1804	LEU	0	-0.019	-0.016	5.537	0.557	0.557	0.000	0.000	0.000	0.000
286	A	1805	ASP	-1	-0.773	-0.873	3.085	5.887	6.425	0.082	-0.189	-0.430	0.000
287	A	1806	ARG	1	0.743	0.869	4.767	0.634	0.910	-0.001	-0.007	-0.268	0.000
288	A	1807	ALA	0	0.014	-0.005	5.874	-0.764	-0.740	-0.001	-0.001	-0.022	0.000
289	A	1808	PHE	0	-0.014	-0.011	8.526	-0.324	-0.324	0.000	0.000	0.000	0.000
290	A	1809	ALA	0	0.004	0.005	11.487	0.078	0.078	0.000	0.000	0.000	0.000
291	A	1810	VAL	0	0.011	0.004	14.882	-0.047	-0.047	0.000	0.000	0.000	0.000
292	A	1811	PRO	0	0.008	0.001	17.745	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	1812	THR	0	-0.053	-0.052	19.681	0.021	0.021	0.000	0.000	0.000	0.000
294	A	1813	GLU	-1	-0.938	-0.952	21.248	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	1814	GLY	0	-0.011	-0.012	23.576	0.005	0.005	0.000	0.000	0.000	0.000
296	A	1815	VAL	0	-0.015	0.022	24.127	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	1816	TRP	0	0.054	0.015	24.828	0.016	0.016	0.000	0.000	0.000	0.000
298	A	1817	SER	0	0.065	-0.011	22.607	0.016	0.016	0.000	0.000	0.000	0.000
299	A	1818	PRO	0	-0.076	-0.027	24.926	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	1819	PHE	0	0.001	-0.011	20.379	0.018	0.018	0.000	0.000	0.000	0.000
301	A	1820	ALA	0	0.061	0.034	20.403	0.026	0.026	0.000	0.000	0.000	0.000
302	A	1821	GLY	0	-0.022	-0.001	19.363	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	1822	LYS	1	0.866	0.936	18.178	-0.295	-0.295	0.000	0.000	0.000	0.000
304	A	1823	VAL	0	-0.019	-0.008	11.638	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	1824	LEU	0	-0.008	0.010	13.736	0.055	0.055	0.000	0.000	0.000	0.000
306	A	1825	LYS	1	0.821	0.879	6.661	-4.196	-4.196	0.000	0.000	0.000	0.000
307	A	1826	GLY	0	0.021	0.011	8.916	-0.200	-0.200	0.000	0.000	0.000	0.000
308	A	1827	VAL	0	-0.028	0.002	7.916	-0.228	-0.228	0.000	0.000	0.000	0.000
309	A	1828	VAL	0	0.014	0.000	9.098	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	1829	GLN	0	0.044	0.027	7.177	-0.088	-0.088	0.000	0.000	0.000	0.000
311	A	1830	ARG	1	0.865	0.906	10.246	0.296	0.296	0.000	0.000	0.000	0.000
312	A	1831	VAL	0	0.012	0.028	13.460	0.057	0.057	0.000	0.000	0.000	0.000
313	A	1832	THR	0	-0.067	-0.023	16.687	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	1833	PHE	0	0.030	-0.001	19.469	0.037	0.037	0.000	0.000	0.000	0.000
315	A	1834	GLN	0	0.003	0.018	23.014	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	1835	ASP	-1	-0.898	-0.943	24.439	-0.109	-0.109	0.000	0.000	0.000	0.000
317	A	1836	GLN	0	-0.074	-0.036	23.456	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	1837	VAL	0	0.010	-0.004	17.437	0.014	0.014	0.000	0.000	0.000	0.000
319	A	1838	ALA	0	0.014	0.007	19.848	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	1839	CYS	0	-0.089	-0.033	16.679	0.015	0.015	0.000	0.000	0.000	0.000
321	A	1840	LEU	0	0.012	-0.002	14.123	-0.039	-0.039	0.000	0.000	0.000	0.000
322	A	1841	ASP	-1	-0.803	-0.887	10.361	-0.558	-0.558	0.000	0.000	0.000	0.000
323	A	1842	GLY	0	-0.016	-0.007	12.523	0.042	0.042	0.000	0.000	0.000	0.000
324	A	1843	VAL	0	-0.044	-0.012	15.158	0.024	0.024	0.000	0.000	0.000	0.000
325	A	1844	PHE	0	0.053	0.013	17.934	-0.027	-0.027	0.000	0.000	0.000	0.000
326	A	1845	GLN	0	-0.028	-0.007	18.927	-0.048	-0.048	0.000	0.000	0.000	0.000
327	A	1846	PRO	0	-0.035	-0.013	22.044	0.018	0.018	0.000	0.000	0.000	0.000
328	A	1847	ILE	0	-0.008	0.007	23.698	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	1848	PRO	0	0.002	-0.022	26.675	0.014	0.014	0.000	0.000	0.000	0.000
330	A	1849	PRO	0	-0.021	0.001	28.743	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1850	LYS	1	0.891	0.932	28.566	0.085	0.085	0.000	0.000	0.000	0.000
332	A	1851	GLY	0	-0.025	0.006	29.763	0.004	0.004	0.000	0.000	0.000	0.000
333	A	1852	ALA	0	-0.028	-0.027	30.302	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	1853	ASP	-1	-0.872	-0.948	32.725	0.042	0.042	0.000	0.000	0.000	0.000
335	A	1854	MET	0	-0.058	-0.030	31.771	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	1855	SER	0	-0.083	-0.034	35.120	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)