FMO DATABASE

FMODB ID: RK9N8

Calculation Name: 7PTB-A-Xray549

Preferred Name:

Target Type:

Ligand Name: nitrate ion

Ligand 3-letter code: NO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7PTB

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4311139.072247
FMO2-HF: Nuclear repulsion	4186512.554389
FMO2-HF: Total energy	-124626.517859
FMO2-MP2: Total energy	-124991.920616

3D Structure Molmil

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:1763:PRO)

Summations of interaction energy for fragment #1(A:1763:PRO)

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.
151.716	155.501	1.272	-1.63	-3.427	-0.007

Interaction energy analysis for fragmet #1(A:1763:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.931

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	1765	ILE	0	0.047	0.026	3.869	4.517	6.065	-0.013	-0.673	-0.862	-0.001
4	A	1766	LEU	0	-0.029	-0.010	2.372	-7.993	-7.204	0.988	-0.426	-1.350	-0.003
5	A	1767	SER	0	0.031	-0.008	5.317	3.888	3.874	-0.001	-0.001	0.016	0.000
30	A	1792	ASN	0	-0.026	-0.025	2.507	9.880	11.342	0.298	-0.530	-1.231	-0.003
6	A	1768	ASN	0	0.025	0.019	8.974	-0.786	-0.786	0.000	0.000	0.000	0.000
7	A	1769	LYS	1	0.871	0.940	11.698	16.923	16.923	0.000	0.000	0.000	0.000
8	A	1770	GLN	0	0.044	0.023	8.655	-1.568	-1.568	0.000	0.000	0.000	0.000
9	A	1771	PHE	0	-0.028	-0.019	12.486	0.065	0.065	0.000	0.000	0.000	0.000
10	A	1772	LEU	0	-0.006	0.002	16.091	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	1773	ALA	0	-0.006	-0.010	19.269	0.311	0.311	0.000	0.000	0.000	0.000
12	A	1774	TRP	0	-0.039	-0.028	21.986	-0.289	-0.289	0.000	0.000	0.000	0.000
13	A	1775	GLY	0	0.021	0.030	25.843	0.232	0.232	0.000	0.000	0.000	0.000
14	A	1776	GLY	0	0.038	0.006	28.403	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	1777	VAL	0	-0.004	0.000	30.298	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	1778	PRO	0	0.000	-0.005	33.015	0.130	0.130	0.000	0.000	0.000	0.000
17	A	1779	LEU	0	0.056	0.021	36.162	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	1780	GLY	0	-0.007	0.007	37.182	0.188	0.188	0.000	0.000	0.000	0.000
19	A	1781	ARG	1	0.909	0.966	35.086	7.864	7.864	0.000	0.000	0.000	0.000
20	A	1782	THR	0	0.008	-0.004	31.235	-0.146	-0.146	0.000	0.000	0.000	0.000
21	A	1783	GLN	0	0.039	0.024	27.046	0.370	0.370	0.000	0.000	0.000	0.000
22	A	1784	LEU	0	-0.016	0.001	24.611	-0.360	-0.360	0.000	0.000	0.000	0.000
23	A	1785	GLN	0	-0.022	-0.025	21.157	-0.543	-0.543	0.000	0.000	0.000	0.000
24	A	1786	LYS	1	0.962	0.987	19.129	12.816	12.816	0.000	0.000	0.000	0.000
25	A	1787	LEU	0	-0.019	0.004	13.053	0.113	0.113	0.000	0.000	0.000	0.000
26	A	1788	ALA	0	0.011	0.005	13.310	0.639	0.639	0.000	0.000	0.000	0.000
27	A	1789	LEU	0	-0.011	-0.001	9.800	-1.381	-1.381	0.000	0.000	0.000	0.000
28	A	1790	ARG	1	0.863	0.887	7.577	26.481	26.481	0.000	0.000	0.000	0.000
29	A	1791	ASN	0	-0.036	-0.019	6.806	-8.736	-8.736	0.000	0.000	0.000	0.000
31	A	1793	SER	0	0.030	0.009	5.853	-0.490	-0.490	0.000	0.000	0.000	0.000
32	A	1794	ALA	0	0.021	-0.002	7.458	2.185	2.185	0.000	0.000	0.000	0.000
33	A	1795	SER	0	0.004	0.012	10.285	1.522	1.522	0.000	0.000	0.000	0.000
34	A	1796	THR	0	0.017	0.025	9.422	1.054	1.054	0.000	0.000	0.000	0.000
35	A	1797	THR	0	0.031	0.017	11.493	-0.932	-0.932	0.000	0.000	0.000	0.000
36	A	1798	GLN	0	-0.024	-0.001	7.967	2.782	2.782	0.000	0.000	0.000	0.000
37	A	1799	HIS	0	0.029	0.003	12.362	1.856	1.856	0.000	0.000	0.000	0.000
38	A	1800	LEU	0	0.003	0.004	10.529	-0.991	-0.991	0.000	0.000	0.000	0.000
39	A	1801	ARG	1	0.850	0.920	14.454	15.719	15.719	0.000	0.000	0.000	0.000
40	A	1802	LEU	0	-0.008	0.003	15.141	-0.847	-0.847	0.000	0.000	0.000	0.000
41	A	1803	LEU	0	-0.026	-0.031	17.831	0.999	0.999	0.000	0.000	0.000	0.000
42	A	1804	ILE	0	0.026	0.029	19.349	-0.741	-0.741	0.000	0.000	0.000	0.000
43	A	1805	ARG	1	0.860	0.925	21.074	13.005	13.005	0.000	0.000	0.000	0.000
44	A	1806	GLY	0	0.000	-0.016	22.461	-0.449	-0.449	0.000	0.000	0.000	0.000
45	A	1807	GLN	0	0.033	0.030	24.747	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1808	ASP	-1	-0.698	-0.839	27.408	-9.920	-9.920	0.000	0.000	0.000	0.000
47	A	1809	GLN	0	-0.037	-0.030	25.712	-0.345	-0.345	0.000	0.000	0.000	0.000
48	A	1810	ASP	-1	-0.732	-0.828	27.082	-9.769	-9.769	0.000	0.000	0.000	0.000
49	A	1811	CYS	0	-0.022	0.017	29.757	0.227	0.227	0.000	0.000	0.000	0.000
50	A	1812	PHE	0	-0.024	-0.009	24.255	-0.210	-0.210	0.000	0.000	0.000	0.000
51	A	1813	GLN	0	-0.002	-0.008	25.868	-0.213	-0.213	0.000	0.000	0.000	0.000
52	A	1814	LEU	0	-0.014	-0.014	19.608	-0.157	-0.157	0.000	0.000	0.000	0.000
53	A	1815	GLN	0	-0.029	-0.010	23.277	0.742	0.742	0.000	0.000	0.000	0.000
54	A	1816	ASN	0	0.013	-0.002	23.083	-0.538	-0.538	0.000	0.000	0.000	0.000
55	A	1817	THR	0	-0.023	0.002	17.890	-0.406	-0.406	0.000	0.000	0.000	0.000
56	A	1818	PHE	0	0.014	0.000	19.886	0.517	0.517	0.000	0.000	0.000	0.000
57	A	1819	GLY	0	0.017	-0.008	17.455	-0.891	-0.891	0.000	0.000	0.000	0.000
58	A	1820	SER	0	0.000	0.002	16.015	0.377	0.377	0.000	0.000	0.000	0.000
59	A	1821	GLU	-1	-0.924	-0.949	17.433	-16.792	-16.792	0.000	0.000	0.000	0.000
60	A	1822	GLN	0	-0.123	-0.073	17.315	0.990	0.990	0.000	0.000	0.000	0.000
61	A	1823	ARG	1	1.007	0.992	21.460	10.585	10.585	0.000	0.000	0.000	0.000
62	A	1824	LEU	0	-0.015	-0.013	23.248	-0.363	-0.363	0.000	0.000	0.000	0.000
63	A	1825	THR	0	0.014	0.010	22.233	0.560	0.560	0.000	0.000	0.000	0.000
64	A	1826	SER	0	0.032	0.012	24.238	-0.359	-0.359	0.000	0.000	0.000	0.000
65	A	1827	ASN	0	0.009	0.016	23.272	0.124	0.124	0.000	0.000	0.000	0.000
66	A	1828	CYS	0	0.021	0.016	21.435	-0.438	-0.438	0.000	0.000	0.000	0.000
67	A	1829	GLU	-1	-0.881	-0.935	19.076	-15.248	-15.248	0.000	0.000	0.000	0.000
68	A	1830	ILE	0	0.004	0.003	16.372	0.513	0.513	0.000	0.000	0.000	0.000
69	A	1831	ARG	1	0.947	0.975	16.343	13.703	13.703	0.000	0.000	0.000	0.000
70	A	1832	ILE	0	0.002	0.015	10.426	0.259	0.259	0.000	0.000	0.000	0.000
71	A	1833	HIS	1	0.921	0.952	13.016	16.142	16.142	0.000	0.000	0.000	0.000
72	A	1834	PRO	0	0.006	-0.003	11.076	-1.464	-1.464	0.000	0.000	0.000	0.000
73	A	1835	LYS	1	0.859	0.925	6.993	36.505	36.505	0.000	0.000	0.000	0.000
74	A	1836	GLU	-1	-0.770	-0.849	11.159	-17.036	-17.036	0.000	0.000	0.000	0.000
75	A	1837	ASP	-1	-0.790	-0.852	11.305	-24.891	-24.891	0.000	0.000	0.000	0.000
76	A	1838	ILE	0	0.008	-0.018	12.967	1.414	1.414	0.000	0.000	0.000	0.000
77	A	1839	PHE	0	-0.026	-0.017	14.467	-0.845	-0.845	0.000	0.000	0.000	0.000
78	A	1840	ILE	0	0.012	0.012	14.595	0.928	0.928	0.000	0.000	0.000	0.000
79	A	1841	SER	0	-0.001	-0.008	17.902	0.188	0.188	0.000	0.000	0.000	0.000
80	A	1842	VAL	0	-0.004	-0.008	19.936	0.046	0.046	0.000	0.000	0.000	0.000
81	A	1843	LEU	0	0.001	0.000	22.746	0.080	0.080	0.000	0.000	0.000	0.000
82	A	1844	PHE	0	-0.008	0.005	26.400	-0.110	-0.110	0.000	0.000	0.000	0.000
83	A	1845	ALA	0	0.027	-0.012	27.879	0.253	0.253	0.000	0.000	0.000	0.000
84	A	1846	PRO	0	0.016	0.027	31.188	0.114	0.114	0.000	0.000	0.000	0.000
85	A	1847	THR	0	0.029	-0.006	33.209	0.264	0.264	0.000	0.000	0.000	0.000
86	A	1848	ARG	1	0.767	0.840	31.734	9.605	9.605	0.000	0.000	0.000	0.000
87	A	1849	LEU	0	-0.030	-0.023	35.849	-0.188	-0.188	0.000	0.000	0.000	0.000
88	A	1850	SER	0	0.053	0.032	32.907	0.152	0.152	0.000	0.000	0.000	0.000
89	A	1851	CYS	0	-0.044	-0.015	30.062	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	1852	MET	0	-0.065	-0.005	28.681	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	1853	LEU	0	-0.003	-0.015	24.478	-0.509	-0.509	0.000	0.000	0.000	0.000
92	A	1854	ALA	0	-0.037	-0.021	23.182	0.247	0.247	0.000	0.000	0.000	0.000
93	A	1855	ARG	1	0.911	0.966	18.196	14.176	14.176	0.000	0.000	0.000	0.000
94	A	1856	LEU	0	0.052	0.037	15.820	0.565	0.565	0.000	0.000	0.000	0.000
95	A	1857	GLU	-1	-0.839	-0.910	15.525	-17.984	-17.984	0.000	0.000	0.000	0.000
96	A	1858	ILE	0	0.029	0.006	11.552	0.727	0.727	0.000	0.000	0.000	0.000
97	A	1859	LYS	1	0.945	0.969	12.066	14.942	14.942	0.000	0.000	0.000	0.000
98	A	1860	GLN	0	0.084	0.060	7.436	-2.243	-2.243	0.000	0.000	0.000	0.000
99	A	1861	LEU	0	-0.033	-0.026	11.433	0.152	0.152	0.000	0.000	0.000	0.000
100	A	1862	GLY	0	0.022	0.019	13.052	-0.993	-0.993	0.000	0.000	0.000	0.000
101	A	1863	ASN	0	-0.002	-0.007	11.484	1.633	1.633	0.000	0.000	0.000	0.000
102	A	1864	ARG	1	0.971	0.986	15.384	14.818	14.818	0.000	0.000	0.000	0.000
103	A	1865	SER	0	0.021	0.020	13.489	-0.537	-0.537	0.000	0.000	0.000	0.000
104	A	1866	GLN	0	-0.029	-0.010	8.231	-4.494	-4.494	0.000	0.000	0.000	0.000
105	A	1867	PRO	0	0.051	0.022	9.982	1.787	1.787	0.000	0.000	0.000	0.000
106	A	1868	GLY	0	-0.006	-0.010	11.082	-1.440	-1.440	0.000	0.000	0.000	0.000
107	A	1869	ILE	0	-0.024	-0.005	6.390	-0.465	-0.465	0.000	0.000	0.000	0.000
108	A	1870	LYS	1	0.827	0.906	10.162	18.525	18.525	0.000	0.000	0.000	0.000
109	A	1871	PHE	0	0.026	0.013	4.890	-1.386	-1.386	0.000	0.000	0.000	0.000
110	A	1872	THR	0	-0.019	-0.033	10.376	1.537	1.537	0.000	0.000	0.000	0.000
111	A	1873	ILE	0	0.002	0.015	10.989	-0.791	-0.791	0.000	0.000	0.000	0.000
112	A	1874	PRO	0	-0.026	-0.019	14.605	1.142	1.142	0.000	0.000	0.000	0.000
113	A	1875	LEU	0	-0.029	-0.005	17.864	-0.216	-0.216	0.000	0.000	0.000	0.000
114	A	1876	SER	0	-0.001	-0.006	20.939	0.144	0.144	0.000	0.000	0.000	0.000
115	A	1877	GLY	0	0.043	0.010	23.907	-0.203	-0.203	0.000	0.000	0.000	0.000
116	A	1878	TYR	0	-0.052	-0.024	27.300	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	1879	GLY	0	0.052	0.020	31.051	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	1880	GLY	0	-0.006	-0.016	33.961	0.190	0.190	0.000	0.000	0.000	0.000
119	A	1881	THR	0	-0.007	-0.025	35.271	-0.264	-0.264	0.000	0.000	0.000	0.000
120	A	1882	SER	0	-0.067	-0.047	37.525	0.249	0.249	0.000	0.000	0.000	0.000
121	A	1883	ASN	0	-0.042	-0.043	40.013	-0.246	-0.246	0.000	0.000	0.000	0.000
122	A	1884	LEU	0	-0.011	0.014	42.031	0.176	0.176	0.000	0.000	0.000	0.000
123	A	1885	ILE	0	-0.009	0.002	44.731	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	1886	LEU	0	-0.027	-0.012	47.940	0.039	0.039	0.000	0.000	0.000	0.000
125	A	1887	GLU	-1	-0.863	-0.935	51.119	-5.857	-5.857	0.000	0.000	0.000	0.000
126	A	1888	GLY	0	0.018	0.002	54.570	0.023	0.023	0.000	0.000	0.000	0.000
127	A	1889	VAL	0	-0.031	-0.010	53.638	0.066	0.066	0.000	0.000	0.000	0.000
128	A	1890	LYS	1	0.980	0.993	56.160	5.141	5.141	0.000	0.000	0.000	0.000
129	A	1891	LYS	1	0.862	0.936	47.872	6.335	6.335	0.000	0.000	0.000	0.000
130	A	1892	LEU	0	0.002	0.003	52.077	0.114	0.114	0.000	0.000	0.000	0.000
131	A	1893	SER	0	0.012	-0.019	49.074	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	1894	ASP	-1	-0.868	-0.914	45.589	-6.792	-6.792	0.000	0.000	0.000	0.000
133	A	1895	SER	0	-0.063	-0.035	46.512	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	1896	TYR	0	0.036	0.017	48.157	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	1897	MET	0	-0.017	-0.007	52.148	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	1898	VAL	0	-0.005	-0.004	55.504	0.049	0.049	0.000	0.000	0.000	0.000
137	A	1899	THR	0	0.024	0.023	58.457	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	1900	VAL	0	-0.034	-0.011	60.773	0.037	0.037	0.000	0.000	0.000	0.000
139	A	1901	ASN	0	0.021	-0.001	63.438	0.054	0.054	0.000	0.000	0.000	0.000
140	A	1902	GLY	0	0.025	0.020	67.048	0.012	0.012	0.000	0.000	0.000	0.000
141	A	1903	LEU	0	-0.026	0.010	64.185	0.041	0.041	0.000	0.000	0.000	0.000
142	A	1904	VAL	0	0.023	-0.004	68.851	0.068	0.068	0.000	0.000	0.000	0.000
143	A	1905	PRO	0	-0.005	-0.003	69.497	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	1906	GLY	0	0.014	0.017	69.317	0.068	0.068	0.000	0.000	0.000	0.000
145	A	1907	LYS	1	0.865	0.929	69.527	4.379	4.379	0.000	0.000	0.000	0.000
146	A	1908	GLU	-1	-0.773	-0.885	63.926	-5.009	-5.009	0.000	0.000	0.000	0.000
147	A	1909	SER	0	-0.032	-0.013	65.575	0.082	0.082	0.000	0.000	0.000	0.000
148	A	1910	LYS	1	0.873	0.930	62.684	4.859	4.859	0.000	0.000	0.000	0.000
149	A	1911	ILE	0	0.020	0.021	59.274	0.065	0.065	0.000	0.000	0.000	0.000
150	A	1912	VAL	0	-0.014	-0.008	58.540	-0.069	-0.069	0.000	0.000	0.000	0.000
151	A	1913	PHE	0	-0.008	0.011	51.810	0.033	0.033	0.000	0.000	0.000	0.000
152	A	1914	SER	0	0.013	-0.004	54.283	0.028	0.028	0.000	0.000	0.000	0.000
153	A	1915	VAL	0	-0.003	0.013	47.492	-0.056	-0.056	0.000	0.000	0.000	0.000
154	A	1916	ARG	1	0.873	0.921	49.638	5.946	5.946	0.000	0.000	0.000	0.000
155	A	1917	ASN	0	0.000	-0.009	43.044	-0.186	-0.186	0.000	0.000	0.000	0.000
156	A	1918	THR	0	0.009	-0.004	45.870	0.046	0.046	0.000	0.000	0.000	0.000
157	A	1919	GLY	0	-0.008	0.011	42.370	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	1920	SER	0	-0.054	-0.048	39.826	0.115	0.115	0.000	0.000	0.000	0.000
159	A	1921	ARG	1	0.741	0.862	35.225	8.608	8.608	0.000	0.000	0.000	0.000
160	A	1922	ALA	0	0.023	0.026	40.558	0.087	0.087	0.000	0.000	0.000	0.000
161	A	1923	ALA	0	0.004	0.002	40.128	-0.250	-0.250	0.000	0.000	0.000	0.000
162	A	1924	PHE	0	0.005	0.015	36.423	0.168	0.168	0.000	0.000	0.000	0.000
163	A	1925	VAL	0	-0.008	-0.010	41.690	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	1926	LYS	1	0.871	0.928	42.726	6.853	6.853	0.000	0.000	0.000	0.000
165	A	1927	ALA	0	-0.023	-0.006	44.692	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	1928	VAL	0	-0.011	-0.016	44.483	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	1929	GLY	0	0.024	0.015	47.737	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1930	PHE	0	-0.040	-0.029	45.567	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	1931	LYS	1	0.988	0.991	51.223	5.534	5.534	0.000	0.000	0.000	0.000
170	A	1932	ASP	-1	-0.842	-0.925	51.511	-5.983	-5.983	0.000	0.000	0.000	0.000
171	A	1933	SER	0	-0.002	-0.006	48.007	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	1934	GLN	0	-0.028	-0.005	47.019	-0.168	-0.168	0.000	0.000	0.000	0.000
173	A	1935	LYS	1	0.928	0.951	46.836	5.768	5.768	0.000	0.000	0.000	0.000
174	A	1936	LYS	1	0.840	0.931	41.582	7.359	7.359	0.000	0.000	0.000	0.000
175	A	1937	VAL	0	0.006	0.014	47.670	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	1938	LEU	0	0.045	0.007	47.491	0.040	0.040	0.000	0.000	0.000	0.000
177	A	1939	LEU	0	-0.025	-0.005	51.198	0.105	0.105	0.000	0.000	0.000	0.000
178	A	1940	ASP	-1	-0.806	-0.900	54.005	-5.444	-5.444	0.000	0.000	0.000	0.000
179	A	1941	PRO	0	0.004	-0.001	54.621	0.071	0.071	0.000	0.000	0.000	0.000
180	A	1942	LYS	1	0.918	0.943	56.862	5.323	5.323	0.000	0.000	0.000	0.000
181	A	1943	VAL	0	-0.027	-0.001	59.599	0.097	0.097	0.000	0.000	0.000	0.000
182	A	1944	LEU	0	-0.009	-0.005	56.728	0.050	0.050	0.000	0.000	0.000	0.000
183	A	1945	ARG	1	0.845	0.943	55.348	5.171	5.171	0.000	0.000	0.000	0.000
184	A	1946	ILE	0	0.007	0.003	51.115	0.070	0.070	0.000	0.000	0.000	0.000
185	A	1947	PHE	0	-0.019	0.007	53.849	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	1948	PRO	0	0.087	0.053	51.163	0.095	0.095	0.000	0.000	0.000	0.000
187	A	1949	ASP	-1	-0.866	-0.936	48.572	-6.441	-6.441	0.000	0.000	0.000	0.000
188	A	1950	LYS	1	0.852	0.924	45.387	6.468	6.468	0.000	0.000	0.000	0.000
189	A	1951	PHE	0	0.030	0.022	46.155	0.072	0.072	0.000	0.000	0.000	0.000
190	A	1952	VAL	0	-0.008	-0.004	42.879	-0.198	-0.198	0.000	0.000	0.000	0.000
191	A	1953	LEU	0	0.026	0.035	44.931	0.107	0.107	0.000	0.000	0.000	0.000
192	A	1954	LYS	1	0.891	0.927	44.011	6.792	6.792	0.000	0.000	0.000	0.000
193	A	1955	GLU	-1	-0.802	-0.887	43.434	-6.989	-6.989	0.000	0.000	0.000	0.000
194	A	1956	ARG	1	0.895	0.952	44.633	6.849	6.849	0.000	0.000	0.000	0.000
195	A	1957	THR	0	-0.023	-0.009	48.464	0.167	0.167	0.000	0.000	0.000	0.000
196	A	1958	GLN	0	0.032	-0.006	49.910	-0.124	-0.124	0.000	0.000	0.000	0.000
197	A	1959	GLU	-1	-0.842	-0.912	50.435	-6.076	-6.076	0.000	0.000	0.000	0.000
198	A	1960	ASN	0	-0.005	-0.005	53.095	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	1961	VAL	0	0.004	0.007	51.448	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	1962	THR	0	-0.014	-0.009	54.898	0.117	0.117	0.000	0.000	0.000	0.000
201	A	1963	LEU	0	-0.039	-0.016	54.543	-0.101	-0.101	0.000	0.000	0.000	0.000
202	A	1964	ILE	0	-0.033	-0.027	58.095	0.120	0.120	0.000	0.000	0.000	0.000
203	A	1965	TYR	0	0.005	-0.044	60.126	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	1966	ASN	0	-0.067	-0.043	62.257	0.148	0.148	0.000	0.000	0.000	0.000
205	A	1967	PRO	0	0.059	0.048	64.455	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	1968	SER	0	0.004	-0.013	65.233	0.102	0.102	0.000	0.000	0.000	0.000
207	A	1969	ASP	-1	-0.855	-0.940	67.018	-4.475	-4.475	0.000	0.000	0.000	0.000
208	A	1970	ARG	1	0.942	0.958	67.170	4.699	4.699	0.000	0.000	0.000	0.000
209	A	1971	GLY	0	-0.026	0.005	68.693	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	1972	ILE	0	0.023	0.000	69.309	0.053	0.053	0.000	0.000	0.000	0.000
211	A	1973	ASN	0	0.039	0.015	70.485	0.087	0.087	0.000	0.000	0.000	0.000
212	A	1974	ASN	0	-0.013	-0.006	66.505	0.080	0.080	0.000	0.000	0.000	0.000
213	A	1975	LYS	1	0.894	0.953	67.758	4.310	4.310	0.000	0.000	0.000	0.000
214	A	1976	THR	0	0.017	0.004	69.190	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	1977	ALA	0	0.001	0.010	67.018	0.018	0.018	0.000	0.000	0.000	0.000
216	A	1978	THR	0	-0.002	-0.011	63.344	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	1979	GLU	-1	-0.866	-0.893	61.143	-5.132	-5.132	0.000	0.000	0.000	0.000
218	A	1980	LEU	0	-0.005	-0.011	55.515	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	1981	SER	0	-0.001	0.011	55.039	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	1982	THR	0	-0.050	-0.022	49.110	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	1983	VAL	0	0.015	0.004	49.675	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	1984	TYR	0	-0.028	-0.017	44.649	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	1985	LEU	0	0.023	0.007	45.790	0.042	0.042	0.000	0.000	0.000	0.000
224	A	1986	PHE	0	0.004	-0.011	39.830	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	1987	GLY	0	0.039	0.008	40.441	0.141	0.141	0.000	0.000	0.000	0.000
226	A	1988	GLY	0	0.067	0.033	37.380	-0.203	-0.203	0.000	0.000	0.000	0.000
227	A	1989	ASP	-1	-0.726	-0.798	35.157	-8.336	-8.336	0.000	0.000	0.000	0.000
228	A	1990	GLU	-1	-0.725	-0.835	36.301	-7.937	-7.937	0.000	0.000	0.000	0.000
229	A	1991	ILE	0	-0.026	-0.011	32.709	-0.075	-0.075	0.000	0.000	0.000	0.000
230	A	1992	SER	0	0.009	0.009	32.076	-0.321	-0.321	0.000	0.000	0.000	0.000
231	A	1993	ARG	1	0.779	0.850	32.742	7.463	7.463	0.000	0.000	0.000	0.000
232	A	1994	GLN	0	-0.012	-0.028	34.898	-0.171	-0.171	0.000	0.000	0.000	0.000
233	A	1995	GLN	0	-0.005	0.002	26.435	0.139	0.139	0.000	0.000	0.000	0.000
234	A	1996	TYR	0	-0.042	-0.028	30.055	-0.243	-0.243	0.000	0.000	0.000	0.000
235	A	1997	ARG	1	0.756	0.857	31.537	7.706	7.706	0.000	0.000	0.000	0.000
236	A	1998	ARG	1	0.827	0.901	28.141	10.324	10.324	0.000	0.000	0.000	0.000
237	A	1999	ALA	0	-0.015	-0.012	26.972	-0.206	-0.206	0.000	0.000	0.000	0.000
238	A	2000	LEU	0	-0.013	-0.014	28.152	-0.225	-0.225	0.000	0.000	0.000	0.000
239	A	2001	LEU	0	-0.024	-0.002	30.661	0.051	0.051	0.000	0.000	0.000	0.000
240	A	2002	HIS	0	-0.073	-0.031	25.897	-0.215	-0.215	0.000	0.000	0.000	0.000
241	A	2003	LYS	1	0.893	0.949	21.643	12.667	12.667	0.000	0.000	0.000	0.000
242	A	2004	PRO	0	0.045	0.026	27.688	0.102	0.102	0.000	0.000	0.000	0.000
243	A	2005	GLU	-1	-0.829	-0.899	30.035	-8.882	-8.882	0.000	0.000	0.000	0.000
244	A	2006	MET	0	-0.006	-0.003	23.287	-0.363	-0.363	0.000	0.000	0.000	0.000
245	A	2007	ILE	0	-0.026	-0.015	28.707	-0.181	-0.181	0.000	0.000	0.000	0.000
246	A	2008	LYS	1	0.907	0.934	31.368	8.640	8.640	0.000	0.000	0.000	0.000
247	A	2009	GLN	0	-0.021	-0.001	24.902	-0.134	-0.134	0.000	0.000	0.000	0.000
248	A	2010	ILE	0	-0.047	-0.010	25.057	-0.260	-0.260	0.000	0.000	0.000	0.000
249	A	2011	LEU	0	-0.019	-0.002	28.608	0.076	0.076	0.000	0.000	0.000	0.000
250	A	2012	PRO	0	0.014	0.000	32.313	0.013	0.013	0.000	0.000	0.000	0.000
251	A	2013	GLU	-1	-0.881	-0.938	33.912	-8.677	-8.677	0.000	0.000	0.000	0.000
252	A	2014	HIS	0	0.030	0.009	36.120	0.332	0.332	0.000	0.000	0.000	0.000
253	A	2015	SER	0	-0.012	0.001	36.646	0.303	0.303	0.000	0.000	0.000	0.000
254	A	2016	VAL	0	0.032	0.008	38.717	0.060	0.060	0.000	0.000	0.000	0.000
255	A	2017	LEU	0	-0.010	-0.017	36.026	0.075	0.075	0.000	0.000	0.000	0.000
256	A	2018	GLN	0	-0.024	-0.001	34.365	-0.176	-0.176	0.000	0.000	0.000	0.000
257	A	2019	ASN	0	-0.010	0.001	38.013	-0.036	-0.036	0.000	0.000	0.000	0.000
258	A	2020	ILE	0	-0.062	-0.021	39.966	0.205	0.205	0.000	0.000	0.000	0.000
259	A	2021	ASN	0	0.026	0.018	39.328	-0.363	-0.363	0.000	0.000	0.000	0.000
260	A	2022	PHE	0	0.066	0.011	37.288	0.147	0.147	0.000	0.000	0.000	0.000
261	A	2023	VAL	0	0.020	0.015	35.876	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	2024	GLU	-1	-0.839	-0.920	38.476	-6.840	-6.840	0.000	0.000	0.000	0.000
263	A	2025	ALA	0	0.012	0.009	42.111	-0.096	-0.096	0.000	0.000	0.000	0.000
264	A	2026	PHE	0	-0.064	-0.038	41.897	0.067	0.067	0.000	0.000	0.000	0.000
265	A	2027	GLN	0	-0.046	-0.037	45.385	0.076	0.076	0.000	0.000	0.000	0.000
266	A	2028	ASP	-1	-0.840	-0.927	47.281	-6.255	-6.255	0.000	0.000	0.000	0.000
267	A	2029	GLU	-1	-0.773	-0.840	42.745	-7.451	-7.451	0.000	0.000	0.000	0.000
268	A	2030	LEU	0	-0.019	-0.019	42.779	0.100	0.100	0.000	0.000	0.000	0.000
269	A	2031	LEU	0	0.012	0.003	41.891	-0.164	-0.164	0.000	0.000	0.000	0.000
270	A	2032	VAL	0	-0.009	0.002	40.280	-0.152	-0.152	0.000	0.000	0.000	0.000
271	A	2033	THR	0	-0.013	-0.018	36.244	0.018	0.018	0.000	0.000	0.000	0.000
272	A	2034	GLU	-1	-0.714	-0.843	34.171	-8.690	-8.690	0.000	0.000	0.000	0.000
273	A	2035	VAL	0	-0.002	-0.005	31.401	-0.300	-0.300	0.000	0.000	0.000	0.000
274	A	2036	TYR	0	-0.019	-0.028	30.590	-0.439	-0.439	0.000	0.000	0.000	0.000
275	A	2037	ASP	-1	-0.865	-0.918	30.096	-9.413	-9.413	0.000	0.000	0.000	0.000
276	A	2038	LEU	0	-0.049	-0.017	27.431	-0.377	-0.377	0.000	0.000	0.000	0.000
277	A	2039	PRO	0	-0.035	-0.003	22.685	0.013	0.013	0.000	0.000	0.000	0.000
278	A	2040	GLN	0	0.046	0.020	23.589	-0.038	-0.038	0.000	0.000	0.000	0.000
279	A	2041	ARG	1	0.870	0.924	19.774	13.372	13.372	0.000	0.000	0.000	0.000
280	A	2042	PRO	0	-0.035	-0.029	17.184	0.415	0.415	0.000	0.000	0.000	0.000
281	A	2043	ASN	0	0.050	0.020	20.409	0.099	0.099	0.000	0.000	0.000	0.000
282	A	2044	ASP	-1	-0.725	-0.845	22.722	-11.458	-11.458	0.000	0.000	0.000	0.000
283	A	2045	VAL	0	0.025	0.007	25.866	0.349	0.349	0.000	0.000	0.000	0.000
284	A	2046	GLN	0	-0.014	-0.007	23.428	-0.075	-0.075	0.000	0.000	0.000	0.000
285	A	2047	LEU	0	-0.026	-0.015	24.227	0.202	0.202	0.000	0.000	0.000	0.000
286	A	2048	PHE	0	-0.003	0.015	27.761	0.279	0.279	0.000	0.000	0.000	0.000
287	A	2049	TYR	0	0.046	0.004	30.681	0.321	0.321	0.000	0.000	0.000	0.000
288	A	2050	GLY	0	-0.026	-0.004	29.722	0.193	0.193	0.000	0.000	0.000	0.000
289	A	2051	SER	0	-0.060	-0.042	30.680	0.062	0.062	0.000	0.000	0.000	0.000
290	A	2052	MET	0	-0.089	-0.008	32.864	0.322	0.322	0.000	0.000	0.000	0.000
291	A	2053	CYS	0	-0.020	0.005	35.933	0.031	0.031	0.000	0.000	0.000	0.000
292	A	2054	LYS	1	0.934	0.965	39.096	7.492	7.492	0.000	0.000	0.000	0.000
293	A	2055	ILE	0	0.018	0.015	41.617	0.045	0.045	0.000	0.000	0.000	0.000
294	A	2056	ILE	0	-0.007	-0.014	44.242	0.028	0.028	0.000	0.000	0.000	0.000
295	A	2057	LEU	0	0.030	0.012	47.683	0.061	0.061	0.000	0.000	0.000	0.000
296	A	2058	SER	0	-0.016	-0.005	51.342	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	2059	VAL	0	0.004	-0.008	53.944	0.057	0.057	0.000	0.000	0.000	0.000
298	A	2060	ILE	0	0.031	0.011	56.850	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	2061	GLY	0	0.035	0.013	60.229	0.024	0.024	0.000	0.000	0.000	0.000
300	A	2062	GLU	-1	-0.879	-0.954	63.149	-4.822	-4.822	0.000	0.000	0.000	0.000
301	A	2063	PHE	0	-0.015	-0.008	65.757	0.052	0.052	0.000	0.000	0.000	0.000
302	A	2064	ARG	1	0.895	0.926	69.573	4.223	4.223	0.000	0.000	0.000	0.000
303	A	2065	ASP	-1	-0.850	-0.921	72.985	-4.186	-4.186	0.000	0.000	0.000	0.000
304	A	2066	CYS	0	-0.072	-0.037	70.766	0.036	0.036	0.000	0.000	0.000	0.000
305	A	2067	ILE	0	0.000	0.009	68.552	0.006	0.006	0.000	0.000	0.000	0.000
306	A	2068	SER	0	0.002	-0.013	72.047	0.029	0.029	0.000	0.000	0.000	0.000
307	A	2069	SER	0	-0.019	-0.004	74.381	0.063	0.063	0.000	0.000	0.000	0.000
308	A	2070	ARG	1	0.874	0.958	74.468	4.263	4.263	0.000	0.000	0.000	0.000
309	A	2071	GLU	-1	-0.879	-0.935	76.406	-3.937	-3.937	0.000	0.000	0.000	0.000
310	A	2072	PHE	0	-0.054	-0.031	70.738	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	2073	LEU	0	0.007	0.019	76.248	0.016	0.016	0.000	0.000	0.000	0.000
312	A	2074	GLN	0	-0.012	-0.002	76.844	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	2075	PRO	0	-0.006	-0.008	74.209	0.043	0.043	0.000	0.000	0.000	0.000
314	A	2076	SER	0	-0.005	-0.008	77.557	0.017	0.017	0.000	0.000	0.000	0.000
315	A	2077	SER	0	-0.035	-0.015	77.794	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	2078	LYS	1	0.916	0.950	77.152	4.162	4.162	0.000	0.000	0.000	0.000
317	A	2079	ALA	-1	-0.900	-0.936	76.224	-4.212	-4.212	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1763:PRO)