FMO DATABASE

FMODB ID: 5JRJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5235258.349684
FMO2-HF: Nuclear repulsion	5106818.707083
FMO2-HF: Total energy	-128439.642601
FMO2-MP2: Total energy	-128817.255304

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.
1.748	4.217	0.124	-0.789	-1.804	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 : -0.025 / q_NPA : -0.026

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	0.051	0.026	3.803	-1.215	0.168	-0.019	-0.526	-0.837	0.003
4	A	1522	ILE	0	-0.064	-0.022	6.047	0.207	0.207	0.000	0.000	0.000	0.000
5	A	1523	GLN	0	0.001	-0.003	9.777	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	1524	LEU	0	-0.027	-0.016	12.734	0.055	0.055	0.000	0.000	0.000	0.000
7	A	1525	PRO	0	0.011	0.005	15.560	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	1526	GLY	0	0.030	0.023	18.504	0.028	0.028	0.000	0.000	0.000	0.000
9	A	1527	LEU	0	-0.027	-0.003	16.766	0.011	0.011	0.000	0.000	0.000	0.000
10	A	1528	ILE	0	-0.005	-0.017	21.005	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	1529	ASN	0	0.050	0.020	24.299	0.030	0.030	0.000	0.000	0.000	0.000
12	A	1530	ILE	0	0.018	0.010	25.864	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	1531	ALA	0	0.010	-0.009	28.727	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	1532	ALA	0	0.030	0.026	28.411	0.015	0.015	0.000	0.000	0.000	0.000
15	A	1533	PHE	0	0.016	-0.002	29.812	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	1534	VAL	0	0.011	0.011	31.518	0.000	0.000	0.000	0.000	0.000	0.000
17	A	1535	PRO	0	-0.006	-0.001	33.352	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	1536	GLY	0	0.052	-0.001	36.476	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	1537	LEU	0	-0.024	-0.010	36.259	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	1538	VAL	0	0.000	-0.008	38.387	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	1539	THR	0	-0.031	-0.008	41.074	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	1540	ARG	1	0.915	0.957	42.079	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	1541	ASP	-1	-0.905	-0.956	41.889	0.021	0.021	0.000	0.000	0.000	0.000
24	A	1542	SER	0	-0.017	0.003	38.353	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	1543	GLU	-1	-0.928	-0.975	34.109	0.021	0.021	0.000	0.000	0.000	0.000
26	A	1544	ASP	-1	-0.812	-0.891	33.584	0.073	0.073	0.000	0.000	0.000	0.000
27	A	1545	LEU	0	0.017	0.002	32.213	0.007	0.007	0.000	0.000	0.000	0.000
28	A	1546	GLN	0	0.029	0.015	31.193	0.004	0.004	0.000	0.000	0.000	0.000
29	A	1547	ARG	1	0.978	1.027	28.283	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	1548	VAL	0	0.014	-0.001	27.581	0.010	0.010	0.000	0.000	0.000	0.000
31	A	1549	THR	0	-0.044	-0.069	26.560	0.010	0.010	0.000	0.000	0.000	0.000
32	A	1550	GLN	0	-0.029	-0.007	25.318	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	1551	ALA	0	0.024	0.006	22.795	0.004	0.004	0.000	0.000	0.000	0.000
34	A	1552	SER	0	-0.030	-0.020	21.728	0.031	0.031	0.000	0.000	0.000	0.000
35	A	1553	ILE	0	0.016	0.014	21.074	0.022	0.022	0.000	0.000	0.000	0.000
36	A	1554	ALA	0	-0.027	-0.015	18.922	0.002	0.002	0.000	0.000	0.000	0.000
37	A	1555	ALA	0	0.004	0.006	17.196	0.028	0.028	0.000	0.000	0.000	0.000
38	A	1556	GLY	0	0.003	0.004	17.120	0.049	0.049	0.000	0.000	0.000	0.000
39	A	1557	TYR	0	-0.066	-0.036	17.952	0.002	0.002	0.000	0.000	0.000	0.000
40	A	1558	SER	0	-0.012	-0.064	21.580	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	1559	MET	0	-0.007	0.013	23.530	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	1560	ILE	0	-0.010	0.001	25.867	0.021	0.021	0.000	0.000	0.000	0.000
43	A	1561	ARG	1	0.875	0.938	28.232	-0.138	-0.138	0.000	0.000	0.000	0.000
44	A	1562	ILE	0	-0.029	-0.014	31.339	0.010	0.010	0.000	0.000	0.000	0.000
45	A	1563	MET	0	-0.054	-0.018	32.667	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1564	PRO	0	-0.017	0.007	35.217	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	1565	VAL	0	0.017	0.011	38.374	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	1566	SER	0	-0.058	-0.030	37.670	0.005	0.005	0.000	0.000	0.000	0.000
49	A	1567	LYS	1	0.899	0.953	38.445	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	1568	ASP	-1	-0.918	-0.959	39.744	0.074	0.074	0.000	0.000	0.000	0.000
51	A	1569	GLY	0	0.014	0.001	42.662	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	1570	SER	0	-0.023	-0.013	42.033	0.005	0.005	0.000	0.000	0.000	0.000
53	A	1571	ILE	0	0.018	0.012	39.770	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	1572	SER	0	0.025	0.022	43.402	0.003	0.003	0.000	0.000	0.000	0.000
55	A	1573	ASP	-1	-0.757	-0.863	46.672	0.049	0.049	0.000	0.000	0.000	0.000
56	A	1574	VAL	0	0.052	0.018	47.423	0.000	0.000	0.000	0.000	0.000	0.000
57	A	1575	LYS	1	0.931	0.969	48.085	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	1576	SER	0	-0.007	-0.012	45.035	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	1577	LEU	0	0.016	0.022	42.098	0.001	0.001	0.000	0.000	0.000	0.000
60	A	1578	LYS	1	1.009	0.998	43.145	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	1579	VAL	0	-0.079	-0.029	43.154	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	1580	ALA	0	0.047	0.033	39.418	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	1581	GLN	0	-0.017	-0.018	39.363	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	1582	GLN	0	-0.046	-0.027	40.239	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	1583	ASN	0	-0.034	-0.009	38.028	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	1584	SER	0	-0.047	-0.024	35.892	0.000	0.000	0.000	0.000	0.000	0.000
67	A	1585	LYS	1	0.932	0.956	36.434	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	1586	ARG	1	0.910	0.970	35.421	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	1587	GLY	0	0.010	0.021	34.026	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	1588	VAL	0	-0.014	0.000	30.586	0.004	0.004	0.000	0.000	0.000	0.000
71	A	1589	TYR	0	0.015	-0.014	25.828	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	1590	CYS	0	-0.050	-0.004	25.140	0.005	0.005	0.000	0.000	0.000	0.000
73	A	1591	ASP	-1	-0.767	-0.882	26.912	0.038	0.038	0.000	0.000	0.000	0.000
74	A	1592	PHE	0	-0.024	-0.027	28.853	0.014	0.014	0.000	0.000	0.000	0.000
75	A	1593	ASN	0	0.074	0.045	31.458	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	1594	LEU	0	0.050	0.025	34.409	0.007	0.007	0.000	0.000	0.000	0.000
77	A	1595	SER	0	-0.055	-0.049	37.138	0.004	0.004	0.000	0.000	0.000	0.000
78	A	1596	ILE	0	0.016	0.002	38.960	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	1597	THR	0	-0.021	-0.012	42.337	0.007	0.007	0.000	0.000	0.000	0.000
80	A	1598	ALA	0	-0.017	-0.001	43.698	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	1599	THR	0	0.033	-0.005	46.667	0.002	0.002	0.000	0.000	0.000	0.000
82	A	1600	SER	0	0.037	0.020	49.681	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1601	ASP	-1	-0.976	-0.977	53.188	0.053	0.053	0.000	0.000	0.000	0.000
84	A	1602	ASN	0	-0.032	-0.034	47.910	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	1603	ALA	0	-0.013	-0.005	50.724	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1604	ASN	0	0.038	0.035	51.799	0.001	0.001	0.000	0.000	0.000	0.000
87	A	1605	GLN	0	0.036	-0.004	51.842	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	1606	ILE	0	-0.024	-0.008	46.670	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1607	SER	0	-0.023	0.007	47.747	0.000	0.000	0.000	0.000	0.000	0.000
90	A	1608	SER	0	-0.083	-0.049	49.527	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	1609	VAL	0	0.018	0.002	45.709	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	1610	ALA	0	0.023	0.016	44.912	0.002	0.002	0.000	0.000	0.000	0.000
93	A	1611	GLY	0	-0.064	-0.039	43.351	0.003	0.003	0.000	0.000	0.000	0.000
94	A	1612	GLU	-1	-0.878	-0.939	42.470	0.040	0.040	0.000	0.000	0.000	0.000
95	A	1613	VAL	0	-0.031	0.012	39.742	0.002	0.002	0.000	0.000	0.000	0.000
96	A	1614	GLY	0	0.066	0.011	37.093	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	1615	SER	0	-0.041	-0.014	37.058	0.008	0.008	0.000	0.000	0.000	0.000
98	A	1616	LEU	0	0.032	0.039	39.146	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	1617	PHE	0	-0.014	-0.011	38.245	0.005	0.005	0.000	0.000	0.000	0.000
100	A	1618	ILE	0	0.015	-0.003	40.927	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	1619	PRO	0	0.017	0.036	42.043	0.005	0.005	0.000	0.000	0.000	0.000
102	A	1620	PHE	0	0.073	-0.001	43.568	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	1621	ASN	0	-0.007	-0.009	43.322	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	1622	HIS	0	-0.016	-0.009	43.823	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	1623	LEU	0	-0.061	-0.007	48.175	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1624	SER	0	0.024	0.016	51.055	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1625	ASP	-1	-0.879	-0.946	54.625	0.073	0.073	0.000	0.000	0.000	0.000
108	A	1626	ASN	0	-0.051	-0.023	56.534	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1627	ILE	0	0.010	-0.003	57.312	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1628	SER	0	0.026	0.021	56.320	0.004	0.004	0.000	0.000	0.000	0.000
111	A	1629	LYS	1	1.005	0.995	50.165	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	1630	VAL	0	0.021	0.018	51.956	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1631	THR	0	0.010	0.005	53.090	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1632	GLN	0	-0.016	-0.027	52.650	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1633	VAL	0	0.001	0.003	47.839	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1634	GLU	-1	-0.802	-0.884	50.233	0.072	0.072	0.000	0.000	0.000	0.000
117	A	1635	ALA	0	0.024	0.025	52.509	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1636	HIS	0	-0.027	-0.036	48.134	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1637	PHE	0	-0.063	-0.041	45.182	0.001	0.001	0.000	0.000	0.000	0.000
120	A	1638	ASP	-1	-0.895	-0.939	49.535	0.063	0.063	0.000	0.000	0.000	0.000
121	A	1639	ALA	0	-0.059	-0.023	51.518	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1640	TRP	0	-0.038	-0.020	42.070	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1641	PRO	0	0.005	0.000	45.375	0.001	0.001	0.000	0.000	0.000	0.000
124	A	1642	LYS	1	0.934	0.962	45.376	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	1643	HIS	0	-0.045	-0.043	42.539	0.006	0.006	0.000	0.000	0.000	0.000
126	A	1644	LYS	1	0.959	1.024	40.206	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	1645	PRO	0	0.011	0.022	36.766	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1646	ILE	0	0.001	-0.005	39.388	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	1647	ILE	0	-0.014	-0.009	34.648	0.006	0.006	0.000	0.000	0.000	0.000
130	A	1648	THR	0	-0.019	-0.006	38.569	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	1649	ASP	-1	-0.861	-0.936	37.905	0.133	0.133	0.000	0.000	0.000	0.000
132	A	1650	ALA	0	-0.008	0.005	38.997	0.001	0.001	0.000	0.000	0.000	0.000
133	A	1651	ARG	1	0.927	0.953	35.930	-0.150	-0.150	0.000	0.000	0.000	0.000
134	A	1652	THR	0	0.015	0.024	42.002	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	1653	THR	0	0.035	0.003	44.221	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1654	ASP	-1	-0.887	-0.920	45.325	0.097	0.097	0.000	0.000	0.000	0.000
137	A	1655	LEU	0	-0.047	-0.025	39.888	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1656	ALA	0	0.016	-0.013	43.744	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1657	SER	0	-0.050	-0.033	46.026	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	1658	ILE	0	0.011	-0.004	43.392	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1659	LEU	0	-0.016	-0.008	40.825	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1660	LEU	0	-0.008	0.005	44.878	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1661	LEU	0	0.025	0.018	48.189	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	1662	ALA	0	0.016	0.008	44.073	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	1663	SER	0	-0.040	-0.021	46.163	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1664	LEU	0	-0.019	-0.009	47.506	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	1665	HIS	1	0.761	0.867	48.761	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	1666	ASN	0	-0.040	-0.015	46.937	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1667	ARG	1	0.776	0.878	41.700	-0.094	-0.094	0.000	0.000	0.000	0.000
150	A	1668	ARG	1	0.942	0.976	35.227	-0.123	-0.123	0.000	0.000	0.000	0.000
151	A	1669	ILE	0	-0.006	0.015	40.133	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	1670	HIS	0	0.038	0.047	31.738	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1671	VAL	0	0.012	-0.010	36.035	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	1672	SER	0	-0.023	-0.018	32.711	0.010	0.010	0.000	0.000	0.000	0.000
155	A	1673	ALA	0	-0.015	-0.018	31.804	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	1674	VAL	0	-0.004	-0.004	32.664	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	1675	THR	0	-0.043	-0.022	32.016	0.016	0.016	0.000	0.000	0.000	0.000
158	A	1676	THR	0	0.057	0.025	33.792	0.008	0.008	0.000	0.000	0.000	0.000
159	A	1677	LYS	1	0.967	0.976	35.611	-0.189	-0.189	0.000	0.000	0.000	0.000
160	A	1678	ASP	-1	-0.943	-0.970	36.509	0.153	0.153	0.000	0.000	0.000	0.000
161	A	1679	ASP	-1	-0.827	-0.930	37.549	0.147	0.147	0.000	0.000	0.000	0.000
162	A	1680	ILE	0	0.013	0.005	32.308	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	1681	LYS	1	0.953	0.989	35.822	-0.177	-0.177	0.000	0.000	0.000	0.000
164	A	1682	LEU	0	-0.002	0.008	38.174	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	1683	ILE	0	0.024	0.001	35.541	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	1684	THR	0	0.002	-0.014	35.764	0.002	0.002	0.000	0.000	0.000	0.000
167	A	1685	LEU	0	-0.057	-0.026	37.420	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	1686	GLY	0	0.016	-0.007	40.987	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	1687	LYS	1	0.816	0.878	32.613	-0.204	-0.204	0.000	0.000	0.000	0.000
170	A	1688	GLN	0	-0.026	0.000	38.986	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	1689	LYS	1	0.842	0.926	40.455	-0.124	-0.124	0.000	0.000	0.000	0.000
172	A	1690	GLY	0	0.018	0.020	41.689	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	1691	LEU	0	-0.033	-0.001	41.980	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	1692	LYS	1	0.910	0.961	39.988	-0.095	-0.095	0.000	0.000	0.000	0.000
175	A	1693	VAL	0	-0.008	-0.007	37.432	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	1694	THR	0	-0.004	-0.032	33.118	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1695	CYS	0	-0.046	-0.008	32.684	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	1696	ASP	-1	-0.755	-0.863	28.913	0.209	0.209	0.000	0.000	0.000	0.000
179	A	1697	VAL	0	0.037	0.023	26.613	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	1698	CYS	0	0.000	0.000	27.250	0.004	0.004	0.000	0.000	0.000	0.000
181	A	1699	VAL	0	0.033	0.016	21.031	0.009	0.009	0.000	0.000	0.000	0.000
182	A	1700	TYR	0	-0.019	-0.039	23.025	0.005	0.005	0.000	0.000	0.000	0.000
183	A	1701	SER	0	0.006	0.004	25.604	0.002	0.002	0.000	0.000	0.000	0.000
184	A	1702	LEU	0	-0.014	0.003	23.050	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	1703	PHE	0	-0.050	-0.032	19.454	0.034	0.034	0.000	0.000	0.000	0.000
186	A	1704	LEU	0	0.007	0.016	24.124	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	1705	SER	0	0.020	0.010	27.454	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	1706	GLN	0	0.000	-0.019	30.797	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	1707	LYS	1	0.894	0.951	31.304	-0.235	-0.235	0.000	0.000	0.000	0.000
190	A	1708	ASP	-1	-0.868	-0.925	28.299	0.292	0.292	0.000	0.000	0.000	0.000
191	A	1709	CYS	0	-0.080	-0.032	31.053	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	1710	PRO	0	0.018	0.012	34.021	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	1711	GLY	0	-0.029	-0.014	37.389	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	1713	HIS	0	0.036	0.006	36.165	0.013	0.013	0.000	0.000	0.000	0.000
195	A	1714	PHE	0	-0.010	-0.002	33.294	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	1715	LEU	0	-0.042	-0.010	30.229	0.007	0.007	0.000	0.000	0.000	0.000
197	A	1716	PRO	0	0.020	0.022	30.425	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	1717	THR	0	0.031	0.019	33.150	0.009	0.009	0.000	0.000	0.000	0.000
199	A	1718	PRO	0	0.001	-0.023	31.649	0.010	0.010	0.000	0.000	0.000	0.000
200	A	1719	GLU	-1	-0.840	-0.908	31.957	0.203	0.203	0.000	0.000	0.000	0.000
201	A	1720	ASP	-1	-0.824	-0.922	33.739	0.198	0.198	0.000	0.000	0.000	0.000
202	A	1721	GLN	0	0.003	-0.016	26.894	0.003	0.003	0.000	0.000	0.000	0.000
203	A	1722	GLU	-1	-0.954	-0.968	28.951	0.299	0.299	0.000	0.000	0.000	0.000
204	A	1723	ALA	0	0.027	0.012	29.927	0.007	0.007	0.000	0.000	0.000	0.000
205	A	1724	LEU	0	-0.043	-0.014	28.742	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1725	TRP	0	-0.063	-0.040	20.336	0.028	0.028	0.000	0.000	0.000	0.000
207	A	1726	GLU	-1	-0.947	-0.964	26.593	0.295	0.295	0.000	0.000	0.000	0.000
208	A	1727	HIS	0	-0.090	-0.058	29.222	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	1728	LEU	0	0.031	0.026	22.987	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	1729	PRO	0	-0.016	-0.007	26.920	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	1730	ILE	0	-0.041	-0.014	28.485	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	1731	ILE	0	0.027	0.028	27.492	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	1732	ASP	-1	-0.787	-0.856	27.634	0.220	0.220	0.000	0.000	0.000	0.000
214	A	1733	VAL	0	-0.015	-0.014	26.462	0.006	0.006	0.000	0.000	0.000	0.000
215	A	1734	PHE	0	0.011	0.011	20.984	0.009	0.009	0.000	0.000	0.000	0.000
216	A	1735	SER	0	-0.028	-0.017	25.295	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	1736	ILE	0	-0.009	0.004	22.851	0.018	0.018	0.000	0.000	0.000	0.000
218	A	1737	GLY	0	0.032	0.003	26.291	0.001	0.001	0.000	0.000	0.000	0.000
219	A	1738	SER	0	0.036	0.000	29.901	0.002	0.002	0.000	0.000	0.000	0.000
220	A	1739	LEU	0	0.016	0.032	29.116	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	1740	PRO	0	0.020	0.001	26.922	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	1741	TYR	0	0.055	0.021	29.173	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	1742	GLN	0	-0.016	-0.011	32.035	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	1743	LEU	0	-0.011	-0.005	29.195	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	1744	ALA	0	0.024	0.010	30.745	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	1745	HIS	0	-0.022	-0.015	32.597	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	1746	PHE	0	-0.025	-0.011	36.159	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	1747	LEU	0	-0.045	-0.024	31.635	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	1748	LYS	1	0.890	0.951	35.525	-0.091	-0.091	0.000	0.000	0.000	0.000
230	A	1749	LYS	1	0.920	0.977	30.665	-0.148	-0.148	0.000	0.000	0.000	0.000
231	A	1750	GLU	-1	-0.902	-0.948	31.038	0.082	0.082	0.000	0.000	0.000	0.000
232	A	1751	ALA	0	-0.050	-0.015	32.877	0.011	0.011	0.000	0.000	0.000	0.000
233	A	1752	ASP	-1	-0.840	-0.939	28.414	0.098	0.098	0.000	0.000	0.000	0.000
234	A	1753	VAL	0	-0.031	-0.025	29.884	0.012	0.012	0.000	0.000	0.000	0.000
235	A	1754	THR	0	0.004	-0.013	25.397	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	1755	VAL	0	-0.014	0.000	25.363	0.020	0.020	0.000	0.000	0.000	0.000
237	A	1756	GLY	0	0.026	0.003	24.059	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	1757	ILE	0	-0.044	-0.019	21.792	0.024	0.024	0.000	0.000	0.000	0.000
239	A	1758	ALA	0	0.022	0.003	18.404	0.019	0.019	0.000	0.000	0.000	0.000
240	A	1759	ASP	-1	-0.740	-0.803	17.743	0.415	0.415	0.000	0.000	0.000	0.000
241	A	1760	ALA	0	-0.035	-0.010	18.604	0.061	0.061	0.000	0.000	0.000	0.000
242	A	1761	LEU	0	0.079	0.029	14.545	0.043	0.043	0.000	0.000	0.000	0.000
243	A	1762	PRO	0	0.067	0.028	13.776	0.084	0.084	0.000	0.000	0.000	0.000
244	A	1763	LEU	0	-0.005	0.030	14.515	0.119	0.119	0.000	0.000	0.000	0.000
245	A	1764	LEU	0	-0.009	0.001	16.799	0.039	0.039	0.000	0.000	0.000	0.000
246	A	1765	LEU	0	-0.024	-0.023	11.054	0.057	0.057	0.000	0.000	0.000	0.000
247	A	1766	THR	0	0.012	-0.018	11.947	0.243	0.243	0.000	0.000	0.000	0.000
248	A	1767	ALA	0	0.029	0.026	13.311	0.038	0.038	0.000	0.000	0.000	0.000
249	A	1768	VAL	0	-0.063	-0.027	11.518	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	1769	VAL	0	-0.089	-0.033	8.489	0.133	0.133	0.000	0.000	0.000	0.000
251	A	1770	ASP	-1	-0.947	-0.974	11.137	1.236	1.236	0.000	0.000	0.000	0.000
252	A	1771	GLY	0	-0.048	-0.020	14.100	-0.115	-0.115	0.000	0.000	0.000	0.000
253	A	1772	ARG	1	0.909	0.958	15.822	-0.704	-0.704	0.000	0.000	0.000	0.000
254	A	1773	LEU	0	-0.022	-0.005	16.723	-0.088	-0.088	0.000	0.000	0.000	0.000
255	A	1774	THR	0	0.036	0.014	15.617	0.089	0.089	0.000	0.000	0.000	0.000
256	A	1775	VAL	0	0.068	0.017	11.736	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	1776	ASP	-1	-0.906	-0.949	14.951	0.293	0.293	0.000	0.000	0.000	0.000
258	A	1777	TYR	0	-0.026	-0.017	18.303	-0.044	-0.044	0.000	0.000	0.000	0.000
259	A	1778	VAL	0	0.033	0.007	16.200	-0.041	-0.041	0.000	0.000	0.000	0.000
260	A	1779	LYS	1	0.867	0.925	17.667	-0.294	-0.294	0.000	0.000	0.000	0.000
261	A	1780	THR	0	0.011	-0.011	19.280	-0.039	-0.039	0.000	0.000	0.000	0.000
262	A	1781	ARG	1	0.848	0.911	22.109	-0.340	-0.340	0.000	0.000	0.000	0.000
263	A	1782	LEU	0	0.006	0.007	18.973	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	1783	HIS	0	-0.033	-0.023	21.505	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	1784	ASP	-1	-0.824	-0.902	22.861	0.206	0.206	0.000	0.000	0.000	0.000
266	A	1785	ASN	0	0.004	-0.003	25.507	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	1786	PRO	0	-0.054	-0.023	25.547	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	1787	LYS	1	0.885	0.933	26.611	-0.120	-0.120	0.000	0.000	0.000	0.000
269	A	1788	GLU	-1	-0.927	-0.958	29.116	0.127	0.127	0.000	0.000	0.000	0.000
270	A	1789	ILE	0	-0.057	-0.030	30.867	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	1790	PHE	0	-0.071	-0.051	31.721	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	1791	GLU	-1	-0.942	-0.961	33.961	0.083	0.083	0.000	0.000	0.000	0.000
273	A	1792	LEU	0	-0.060	-0.021	29.273	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	1793	HIS	0	0.038	0.012	31.406	0.004	0.004	0.000	0.000	0.000	0.000
275	A	1794	ASP	-1	-0.876	-0.923	28.224	0.083	0.083	0.000	0.000	0.000	0.000
276	A	1795	GLN	0	0.003	0.030	25.033	0.005	0.005	0.000	0.000	0.000	0.000
277	A	1796	VAL	0	0.006	0.003	24.845	0.001	0.001	0.000	0.000	0.000	0.000
278	A	1797	GLY	0	0.025	0.006	22.922	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	1798	ALA	0	-0.025	0.009	21.496	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	1799	THR	0	-0.089	-0.077	16.748	0.004	0.004	0.000	0.000	0.000	0.000
281	A	1800	VAL	0	0.043	0.017	13.408	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	1801	GLU	-1	-0.945	-0.961	8.911	-0.504	-0.504	0.000	0.000	0.000	0.000
283	A	1802	ILE	0	-0.004	-0.007	8.728	0.058	0.058	0.000	0.000	0.000	0.000
284	A	1803	GLU	-1	-0.832	-0.927	4.165	0.218	0.394	-0.001	-0.015	-0.161	0.000
285	A	1804	LEU	0	-0.032	-0.023	5.567	0.604	0.604	0.000	0.000	0.000	0.000
286	A	1805	ASP	-1	-0.777	-0.892	2.856	5.799	6.386	0.146	-0.235	-0.498	0.000
287	A	1806	ARG	1	0.878	0.959	4.880	-0.234	0.069	-0.001	-0.011	-0.291	0.000
288	A	1807	ALA	0	0.001	-0.010	5.623	-1.012	-0.992	-0.001	-0.002	-0.017	0.000
289	A	1808	PHE	0	-0.013	-0.013	8.252	-0.231	-0.231	0.000	0.000	0.000	0.000
290	A	1809	ALA	0	0.005	0.006	11.143	0.037	0.037	0.000	0.000	0.000	0.000
291	A	1810	VAL	0	0.014	0.007	14.561	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	1811	PRO	0	-0.004	-0.005	17.354	-0.037	-0.037	0.000	0.000	0.000	0.000
293	A	1812	THR	0	-0.020	-0.021	19.306	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	1813	GLU	-1	-0.960	-0.975	21.157	0.086	0.086	0.000	0.000	0.000	0.000
295	A	1814	GLY	0	-0.030	-0.022	23.180	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1815	VAL	0	-0.008	0.028	24.000	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	1816	TRP	0	0.051	0.012	24.504	0.017	0.017	0.000	0.000	0.000	0.000
298	A	1817	SER	0	0.026	-0.063	22.439	0.015	0.015	0.000	0.000	0.000	0.000
299	A	1818	PRO	0	-0.081	-0.028	24.745	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	1819	PHE	0	0.005	-0.006	20.095	0.013	0.013	0.000	0.000	0.000	0.000
301	A	1820	ALA	0	0.065	0.035	20.136	0.033	0.033	0.000	0.000	0.000	0.000
302	A	1821	GLY	0	-0.034	-0.008	19.079	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	1822	LYS	1	0.874	0.939	17.970	-0.346	-0.346	0.000	0.000	0.000	0.000
304	A	1823	VAL	0	-0.020	-0.008	11.457	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	1824	LEU	0	-0.006	0.009	13.467	0.028	0.028	0.000	0.000	0.000	0.000
306	A	1825	LYS	1	0.913	0.948	7.154	-3.134	-3.134	0.000	0.000	0.000	0.000
307	A	1826	GLY	0	0.030	0.017	8.966	-0.248	-0.248	0.000	0.000	0.000	0.000
308	A	1827	VAL	0	-0.036	-0.005	7.910	-0.241	-0.241	0.000	0.000	0.000	0.000
309	A	1828	VAL	0	0.015	0.000	9.128	-0.039	-0.039	0.000	0.000	0.000	0.000
310	A	1829	GLN	0	0.050	0.036	7.515	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	1830	ARG	1	0.957	0.968	10.256	0.128	0.128	0.000	0.000	0.000	0.000
312	A	1831	VAL	0	0.001	0.020	13.462	0.037	0.037	0.000	0.000	0.000	0.000
313	A	1832	THR	0	-0.051	0.005	16.693	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	1833	PHE	0	0.012	-0.012	19.467	0.029	0.029	0.000	0.000	0.000	0.000
315	A	1834	GLN	0	-0.014	0.001	23.016	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	1835	ASP	-1	-0.910	-0.966	24.451	-0.083	-0.083	0.000	0.000	0.000	0.000
317	A	1836	GLN	0	-0.055	-0.016	23.428	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	1837	VAL	0	-0.001	-0.007	17.513	0.013	0.013	0.000	0.000	0.000	0.000
319	A	1838	ALA	0	0.007	0.003	19.851	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	1839	CYS	0	-0.085	-0.034	16.496	0.019	0.019	0.000	0.000	0.000	0.000
321	A	1840	LEU	0	0.008	-0.001	14.233	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	1841	ASP	-1	-0.882	-0.939	10.531	-0.081	-0.081	0.000	0.000	0.000	0.000
323	A	1842	GLY	0	-0.031	-0.023	12.539	0.033	0.033	0.000	0.000	0.000	0.000
324	A	1843	VAL	0	-0.049	-0.018	15.183	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	1844	PHE	0	0.028	-0.007	17.952	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	1845	GLN	0	-0.014	0.004	19.157	-0.045	-0.045	0.000	0.000	0.000	0.000
327	A	1846	PRO	0	-0.032	-0.007	22.051	0.009	0.009	0.000	0.000	0.000	0.000
328	A	1847	ILE	0	-0.007	0.004	23.794	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	1848	PRO	0	-0.004	-0.026	26.677	0.011	0.011	0.000	0.000	0.000	0.000
330	A	1849	PRO	0	-0.016	0.001	28.746	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1850	LYS	1	0.913	0.961	28.608	0.038	0.038	0.000	0.000	0.000	0.000
332	A	1851	GLY	0	-0.009	0.010	29.784	0.002	0.002	0.000	0.000	0.000	0.000
333	A	1852	ALA	0	-0.036	-0.026	30.312	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	1853	ASP	-1	-0.876	-0.941	32.739	0.062	0.062	0.000	0.000	0.000	0.000
335	A	1854	MET	0	-0.052	-0.030	31.900	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	1855	SER	0	-0.091	-0.040	35.135	0.000	0.000	0.000	0.000	0.000	0.000

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