FMO DATABASE

FMODB ID: R1ZJ8

Calculation Name: 7CA8-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-[(1r)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione

Ligand 3-letter code: FNO

Ligand of Interest (LOI): FNO

Structure Source: PDB

PDB ID: 7CA8

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-05-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandResidueName	FNO
LigandFragmentNumber	309
LigandCharge	FNO=-1,CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4181861.669492
FMO2-HF: Nuclear repulsion	4061658.660285
FMO2-HF: Total energy	-120203.009207
FMO2-MP2: Total energy	-120542.37738

3D Structure Molmil

Snapshot

Ligand structure

FNO

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.
-6.629	13.323	70.822	-25.796	-64.977	-0.109

Interactive mode: IFIE and PIEDA for fragment #309(A:301:FNO )

Summations of interaction energy for fragment #309(A:301:FNO )

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.
-6.629	13.323	70.822	-25.796	-64.977	0.109

Interaction energy analysis for fragmet #309(A:301:FNO )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.888 / q_NPA : -0.965

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].
1	A	3	PHE	0	0.027	-0.011	33.320	-0.042	-0.042	0.000	0.000	0.000	0.000
2	A	4	ARG	1	0.939	0.977	29.140	-9.725	-9.725	0.000	0.000	0.000	0.000
3	A	5	LYS	1	0.860	0.927	22.920	-12.422	-12.422	0.000	0.000	0.000	0.000
4	A	6	MET	0	-0.048	-0.027	26.920	0.024	0.024	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.004	0.014	21.901	0.209	0.209	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.024	-0.004	22.736	-0.529	-0.529	0.000	0.000	0.000	0.000
7	A	9	PRO	0	-0.014	-0.019	23.134	0.331	0.331	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.017	-0.018	20.088	0.043	0.043	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.015	0.017	20.910	0.337	0.337	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.834	0.905	22.459	-10.240	-10.240	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.042	0.021	16.295	0.109	0.109	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.799	-0.872	17.685	12.969	12.969	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.080	-0.027	18.776	0.150	0.150	0.000	0.000	0.000	0.000
14	A	16	CYS	0	-0.031	-0.014	17.223	-0.431	-0.431	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.020	0.036	11.514	0.477	0.477	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.030	-0.016	12.562	-0.829	-0.829	0.000	0.000	0.000	0.000
17	A	19	GLN	0	0.030	0.013	11.045	1.725	1.725	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.026	-0.012	8.630	-1.210	-1.210	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.032	0.017	8.915	1.958	1.958	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.031	-0.007	9.686	-1.620	-1.620	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.020	0.013	10.673	1.441	1.441	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.024	-0.015	10.166	-1.650	-1.650	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.025	0.010	5.290	0.995	0.995	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.019	-0.026	6.937	-1.665	-1.665	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.016	-0.003	2.630	0.656	1.734	0.818	-0.345	-1.551	-0.002
26	A	28	ASN	0	-0.047	-0.036	6.187	-4.199	-4.199	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.022	0.001	7.527	1.659	1.659	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.020	-0.016	10.143	-0.809	-0.809	0.000	0.000	0.000	0.000
29	A	31	TRP	0	-0.025	-0.019	13.157	-0.116	-0.116	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.019	0.010	16.400	-0.482	-0.482	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.804	-0.896	19.061	11.727	11.727	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.828	-0.884	21.136	11.757	11.757	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.008	-0.002	15.814	0.184	0.184	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.024	-0.015	12.013	0.043	0.043	0.000	0.000	0.000	0.000
35	A	37	TYR	0	0.016	0.011	11.742	0.379	0.379	0.000	0.000	0.000	0.000
36	A	38	CYS	0	0.020	0.009	7.088	-0.778	-0.778	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.072	0.034	3.359	-2.883	-1.733	0.093	-0.383	-0.860	0.002
38	A	40	ARG	1	0.796	0.867	5.253	-30.703	-30.559	-0.001	-0.003	-0.140	0.000
39	A	41	HIS	0	0.023	0.011	1.968	-31.999	-28.470	22.881	-7.042	-19.369	0.038
40	A	42	VAL	0	0.010	0.003	4.646	-0.890	-0.661	0.000	-0.027	-0.201	0.000
41	A	43	ILE	0	-0.081	-0.048	5.712	-2.425	-2.425	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.042	-0.007	6.692	-3.304	-3.304	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.047	-0.053	8.763	-0.659	-0.659	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.011	-0.053	8.149	3.264	3.264	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.885	-0.910	8.565	24.970	24.970	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.816	-0.877	8.176	30.707	30.707	0.000	0.000	0.000	0.000
47	A	49	MET	0	0.002	-0.008	3.729	3.255	4.411	0.023	-0.286	-0.892	0.001
48	A	50	LEU	0	-0.019	-0.002	5.305	1.478	1.478	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.036	-0.025	7.279	-1.813	-1.813	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.050	0.063	6.832	-2.935	-2.935	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.011	-0.004	10.119	-0.848	-0.848	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.058	-0.005	4.971	-1.206	-1.054	-0.001	-0.003	-0.148	0.000
53	A	55	GLU	-1	-0.866	-0.947	11.522	20.352	20.352	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.854	-0.882	14.924	16.233	16.233	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.018	-0.016	11.369	-1.013	-1.013	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.049	0.013	12.864	-0.469	-0.469	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.019	0.003	14.866	-0.945	-0.945	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.742	0.846	17.387	-17.009	-17.009	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.844	0.946	12.467	-21.358	-21.358	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.006	-0.004	17.240	-0.930	-0.930	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.032	0.011	17.665	1.017	1.017	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.014	-0.003	17.897	0.471	0.471	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.010	-0.002	15.647	-0.155	-0.155	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.018	0.014	11.479	0.920	0.920	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.021	0.001	13.905	-1.090	-1.090	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.052	0.022	13.199	1.026	1.026	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.004	-0.004	14.637	-0.410	-0.410	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.079	0.042	15.643	0.711	0.711	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.009	0.003	18.010	-0.687	-0.687	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.020	-0.016	19.558	0.434	0.434	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.011	0.009	21.527	-0.271	-0.271	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.010	0.007	18.958	0.742	0.742	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.018	-0.013	17.459	-0.564	-0.564	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.844	0.928	18.727	-12.816	-12.816	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.014	0.016	15.717	-0.113	-0.113	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.034	-0.026	19.100	-0.287	-0.287	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.001	-0.012	19.596	-0.515	-0.515	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.040	-0.007	15.212	0.685	0.685	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.012	0.007	15.342	-0.540	-0.540	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.009	0.035	11.134	1.571	1.571	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.024	-0.010	12.450	-1.340	-1.340	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.027	-0.008	11.453	0.626	0.626	0.000	0.000	0.000	0.000
83	A	85	CYS	0	-0.035	-0.031	5.861	-0.542	-0.542	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.015	-0.001	6.722	3.495	3.495	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.052	-0.025	8.734	-1.618	-1.618	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.910	0.947	10.539	-15.890	-15.890	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.016	-0.015	11.966	-0.683	-0.683	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.849	0.919	15.397	-11.936	-11.936	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.034	-0.024	17.615	0.170	0.170	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.885	-0.960	20.375	10.773	10.773	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.070	-0.024	22.992	-0.273	-0.273	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.050	0.012	22.382	0.430	0.430	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.011	-0.019	19.643	-0.637	-0.637	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.015	-0.002	22.620	-0.208	-0.208	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.837	0.910	22.515	-11.808	-11.808	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.006	0.008	21.601	0.487	0.487	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.041	-0.006	21.534	-0.466	-0.466	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.928	0.935	24.069	-9.471	-9.471	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.057	-0.040	19.686	0.403	0.403	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.862	0.877	21.677	-11.427	-11.427	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.018	0.010	16.391	0.483	0.483	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.008	-0.012	18.295	-0.643	-0.643	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.810	0.882	13.036	-17.087	-17.087	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.033	-0.010	16.281	-0.780	-0.780	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.020	-0.008	17.815	1.006	1.006	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.008	-0.015	17.325	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.014	0.008	19.334	-0.673	-0.673	0.000	0.000	0.000	0.000
108	A	110	GLN	0	0.013	0.014	20.800	-0.284	-0.284	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.001	-0.008	20.384	0.725	0.725	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.033	-0.014	14.354	0.024	0.024	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.031	0.016	19.225	-0.100	-0.100	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.002	0.009	13.182	0.563	0.563	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.013	0.006	15.007	-0.715	-0.715	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.037	0.027	12.254	1.118	1.118	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.036	-0.003	11.231	-1.765	-1.765	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.042	0.024	9.791	1.979	1.979	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.014	-0.007	9.291	-0.594	-0.594	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.055	0.030	10.700	-1.021	-1.021	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.103	-0.043	12.631	-1.196	-1.196	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.013	-0.020	14.380	0.784	0.784	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.031	-0.017	14.687	-0.393	-0.393	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.002	-0.005	16.322	-0.720	-0.720	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.025	-0.009	16.792	0.737	0.737	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.021	0.000	13.337	-0.495	-0.495	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.061	0.019	19.451	0.617	0.617	0.000	0.000	0.000	0.000
126	A	128	CYS	0	-0.039	-0.006	15.788	0.281	0.281	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.066	0.039	18.672	-0.629	-0.629	0.000	0.000	0.000	0.000
128	A	130	MET	0	0.000	0.027	13.322	1.131	1.131	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.745	0.841	14.552	-15.237	-15.237	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.048	0.020	16.353	0.495	0.495	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.034	0.008	12.892	0.282	0.282	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.001	-0.008	12.571	0.944	0.944	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.034	-0.026	9.095	1.418	1.418	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.011	0.007	10.902	-1.546	-1.546	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.897	0.949	11.546	-14.060	-14.060	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.052	0.023	12.494	-1.033	-1.033	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.069	-0.035	13.934	-0.179	-0.179	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.011	-0.020	8.937	-0.968	-0.968	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.031	0.026	9.340	0.384	0.384	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.004	-0.009	6.698	-0.416	-0.416	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.060	0.033	5.508	4.124	4.124	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.006	0.006	6.481	-0.684	-0.684	0.000	0.000	0.000	0.000
143	A	145	CYS	0	-0.036	0.033	2.617	-0.770	-7.290	15.534	-3.796	-5.217	0.010
144	A	146	GLY	0	0.064	0.023	4.950	-2.360	-2.274	-0.001	-0.020	-0.065	0.000
145	A	147	SER	0	-0.084	-0.044	6.481	-3.095	-3.095	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.005	-0.006	9.571	1.292	1.292	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.037	-0.035	12.090	-0.633	-0.633	0.000	0.000	0.000	0.000
148	A	150	PHE	0	-0.028	-0.035	14.768	-0.175	-0.175	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.054	0.028	18.142	-0.341	-0.341	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.032	-0.012	21.852	0.033	0.033	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.780	-0.864	24.766	10.031	10.031	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.005	-0.001	28.025	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.884	-0.938	28.147	9.389	9.389	0.000	0.000	0.000	0.000
154	A	156	CYM	-1	-0.870	-0.847	26.482	10.717	10.717	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.015	0.003	20.098	0.064	0.064	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.037	-0.014	20.942	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.037	0.005	15.512	0.235	0.235	0.000	0.000	0.000	0.000
158	A	160	CYS	0	0.026	0.012	15.916	-0.326	-0.326	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.017	0.023	9.116	0.360	0.360	0.000	0.000	0.000	0.000
160	A	162	MET	0	0.025	0.035	6.905	-0.595	-0.595	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.027	0.007	6.632	0.453	0.453	0.000	0.000	0.000	0.000
162	A	164	HIS	0	-0.037	-0.020	2.332	1.951	6.201	1.201	-1.889	-3.563	0.017
163	A	165	MET	0	-0.016	-0.010	2.225	-1.213	1.274	11.899	-3.292	-11.094	-0.005
164	A	166	GLU	-1	-0.830	-0.899	3.604	23.471	24.369	0.012	-0.215	-0.695	0.001
165	A	167	LEU	0	-0.028	-0.014	2.925	1.094	2.460	0.127	-0.485	-1.008	-0.002
166	A	168	PRO	0	0.020	0.004	2.635	-2.027	-1.331	0.194	-0.141	-0.749	0.000
167	A	169	THR	0	-0.068	-0.044	5.251	-1.974	-1.934	-0.001	-0.001	-0.038	0.000
168	A	170	GLY	0	0.019	0.020	8.009	-1.772	-1.772	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.035	0.000	8.433	-0.704	-0.704	0.000	0.000	0.000	0.000
170	A	172	HIS	0	-0.060	-0.035	7.101	1.620	1.620	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.038	0.012	5.503	-2.712	-2.712	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.068	0.017	6.380	4.000	4.000	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.030	-0.002	6.554	-0.829	-0.829	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.734	-0.853	9.140	17.897	17.897	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.018	-0.022	11.158	1.383	1.383	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.925	-0.943	13.010	14.394	14.394	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.004	0.006	9.573	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.010	-0.014	9.630	1.505	1.505	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.070	0.019	3.654	-1.683	-1.115	0.007	-0.177	-0.397	0.001
180	A	182	TYR	0	-0.063	-0.026	9.707	-2.701	-2.701	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.036	0.010	10.947	1.235	1.235	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.078	-0.035	9.992	0.236	0.236	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.029	-0.013	5.889	0.161	0.161	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.013	0.003	5.804	-1.203	-1.203	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.677	-0.799	2.769	36.746	39.361	1.294	-1.316	-2.593	0.012
186	A	188	ARG	1	0.883	0.931	3.042	-31.426	-30.400	0.119	0.320	-1.465	-0.002
187	A	189	GLN	0	-0.011	0.004	1.861	-30.204	-27.208	13.057	-6.055	-9.998	0.049
188	A	190	THR	0	-0.017	-0.019	2.977	-7.660	-7.280	0.300	0.723	-1.403	-0.001
189	A	191	ALA	0	-0.018	-0.017	2.567	0.156	1.016	1.207	-0.695	-1.372	-0.010
190	A	192	GLN	0	-0.007	0.006	2.212	-6.663	-5.993	2.061	-0.659	-2.073	0.000
191	A	193	ALA	0	0.014	-0.010	4.620	1.053	1.149	-0.001	-0.009	-0.086	0.000
192	A	194	ALA	0	0.004	0.008	7.324	-0.345	-0.345	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.025	0.015	9.416	-0.857	-0.857	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.006	-0.008	12.815	0.237	0.237	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.818	-0.898	15.142	14.946	14.946	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.034	-0.046	16.792	-0.350	-0.350	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.021	-0.014	20.236	0.509	0.509	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.016	0.009	20.156	-0.274	-0.274	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.003	-0.043	23.802	-0.260	-0.260	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.001	-0.004	26.522	-0.293	-0.293	0.000	0.000	0.000	0.000
201	A	203	ASN	0	0.025	0.014	24.017	-0.491	-0.491	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.004	0.018	26.955	-0.233	-0.233	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.003	-0.004	29.355	-0.302	-0.302	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.040	0.030	30.638	-0.285	-0.285	0.000	0.000	0.000	0.000
205	A	207	TRP	0	0.037	0.013	30.144	-0.285	-0.285	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.010	-0.014	32.186	-0.200	-0.200	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.026	-0.033	34.988	-0.182	-0.182	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.007	0.004	34.555	-0.211	-0.211	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.043	-0.030	36.038	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.062	-0.025	37.715	-0.204	-0.204	0.000	0.000	0.000	0.000
211	A	213	ILE	0	-0.050	-0.019	38.556	-0.173	-0.173	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.059	-0.021	38.862	-0.261	-0.261	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.032	0.021	41.569	-0.146	-0.146	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.915	-0.951	39.868	7.293	7.293	0.000	0.000	0.000	0.000
215	A	217	ARG	1	1.000	0.969	41.651	-6.617	-6.617	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.082	-0.046	37.263	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.041	0.013	38.501	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.032	0.010	40.542	0.028	0.028	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.019	-0.034	41.407	-0.132	-0.132	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.937	0.956	44.534	-6.098	-6.098	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.074	-0.014	43.419	-0.134	-0.134	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.081	0.016	42.826	0.096	0.096	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.068	-0.037	38.304	0.020	0.020	0.000	0.000	0.000	0.000
224	A	226	THR	0	0.002	-0.014	40.063	0.058	0.058	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.099	0.038	33.882	0.094	0.094	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.004	0.002	35.264	0.334	0.334	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.830	-0.903	35.337	7.370	7.370	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.071	-0.036	31.269	0.046	0.046	0.000	0.000	0.000	0.000
229	A	231	ASN	0	0.054	0.024	31.099	0.270	0.270	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.011	-0.001	30.997	0.210	0.210	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.066	-0.033	32.217	0.060	0.060	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.071	0.039	29.750	0.153	0.153	0.000	0.000	0.000	0.000
233	A	235	MET	0	0.004	0.011	25.965	0.159	0.159	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.878	0.948	26.795	-8.115	-8.115	0.000	0.000	0.000	0.000
235	A	237	TYR	0	-0.027	-0.019	27.454	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.023	-0.006	21.391	0.038	0.038	0.000	0.000	0.000	0.000
237	A	239	TYR	0	0.010	0.000	23.333	0.361	0.361	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.857	-0.889	21.730	12.074	12.074	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.026	0.007	24.652	-0.428	-0.428	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.007	-0.004	27.510	0.199	0.199	0.000	0.000	0.000	0.000
241	A	243	THR	0	0.027	-0.010	28.684	-0.225	-0.225	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.013	-0.029	31.482	-0.091	-0.091	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.850	-0.911	30.835	9.118	9.118	0.000	0.000	0.000	0.000
244	A	246	HIS	0	0.015	0.012	26.574	-0.277	-0.277	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.035	-0.025	31.748	-0.101	-0.101	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.847	-0.926	35.353	7.820	7.820	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.059	-0.030	30.205	-0.086	-0.086	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.026	-0.016	32.471	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.008	0.021	35.582	-0.182	-0.182	0.000	0.000	0.000	0.000
250	A	252	PRO	0	-0.008	-0.015	37.319	-0.212	-0.212	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.054	0.030	34.665	-0.165	-0.165	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.066	-0.039	39.090	-0.192	-0.192	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.003	-0.012	41.071	-0.188	-0.188	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.043	-0.018	40.926	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.017	-0.030	41.119	-0.096	-0.096	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.034	0.000	44.050	-0.118	-0.118	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.033	0.000	41.500	-0.113	-0.113	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.066	0.068	42.044	0.175	0.175	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.062	0.027	36.422	0.067	0.067	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.011	-0.016	37.840	0.143	0.143	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.793	-0.888	39.765	6.808	6.808	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.005	0.020	36.298	0.030	0.030	0.000	0.000	0.000	0.000
263	A	265	CYS	0	-0.078	-0.035	35.654	0.201	0.201	0.000	0.000	0.000	0.000
264	A	266	ALA	0	-0.001	-0.002	36.525	0.113	0.113	0.000	0.000	0.000	0.000
265	A	267	SER	0	-0.008	-0.007	38.390	0.054	0.054	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.025	0.011	30.715	0.051	0.051	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.900	0.944	34.428	-7.517	-7.517	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.863	-0.899	35.892	7.076	7.076	0.000	0.000	0.000	0.000
269	A	271	LEU	0	0.002	-0.003	34.281	0.029	0.029	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.038	-0.017	29.658	0.100	0.100	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.114	-0.041	33.201	0.016	0.016	0.000	0.000	0.000	0.000
272	A	274	ASN	0	-0.040	-0.015	35.996	-0.058	-0.058	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.004	0.011	34.111	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.005	-0.005	32.722	-0.198	-0.198	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.029	-0.009	36.282	-0.200	-0.200	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.009	0.005	36.993	-0.144	-0.144	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.883	0.951	37.976	-7.366	-7.366	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.019	-0.004	35.847	0.336	0.336	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.011	0.010	34.089	-0.192	-0.192	0.000	0.000	0.000	0.000
280	A	282	LEU	0	0.013	0.026	33.799	-0.128	-0.128	0.000	0.000	0.000	0.000
281	A	283	GLY	0	-0.015	-0.014	33.582	-0.191	-0.191	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.026	-0.009	29.445	0.291	0.291	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.029	0.012	31.370	-0.254	-0.254	0.000	0.000	0.000	0.000
284	A	286	LEU	0	-0.039	-0.021	25.505	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.019	0.004	28.512	-0.141	-0.141	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.790	-0.880	25.204	11.940	11.940	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.752	-0.829	22.458	12.310	12.310	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.825	-0.907	19.488	14.594	14.594	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.033	-0.009	23.903	0.104	0.104	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.025	-0.032	25.270	-0.256	-0.256	0.000	0.000	0.000	0.000
291	A	293	PRO	0	0.016	-0.019	27.919	-0.236	-0.236	0.000	0.000	0.000	0.000
292	A	294	PHE	0	-0.048	-0.014	28.352	-0.323	-0.323	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.788	-0.888	26.861	11.013	11.013	0.000	0.000	0.000	0.000
294	A	296	VAL	0	-0.050	-0.018	30.113	-0.201	-0.201	0.000	0.000	0.000	0.000
295	A	297	VAL	0	-0.088	-0.032	33.332	-0.244	-0.244	0.000	0.000	0.000	0.000
296	A	298	ARG	0	-0.104	-0.055	29.288	-0.746	-0.746	0.000	0.000	0.000	0.000
297	A	404	HOH	0	-0.034	-0.035	34.597	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	407	HOH	0	-0.004	-0.006	23.185	0.049	0.049	0.000	0.000	0.000	0.000
299	A	408	HOH	0	-0.049	-0.047	16.830	0.278	0.278	0.000	0.000	0.000	0.000
300	A	412	HOH	0	-0.001	-0.012	27.106	0.099	0.099	0.000	0.000	0.000	0.000
301	A	413	HOH	0	-0.063	-0.051	24.835	-0.107	-0.107	0.000	0.000	0.000	0.000
302	A	414	HOH	0	-0.019	-0.036	12.887	0.294	0.294	0.000	0.000	0.000	0.000
303	A	415	HOH	0	-0.015	-0.042	27.665	0.127	0.127	0.000	0.000	0.000	0.000
304	A	417	HOH	0	-0.056	-0.043	23.285	-0.142	-0.142	0.000	0.000	0.000	0.000
305	A	418	HOH	0	-0.019	-0.020	11.061	-0.230	-0.230	0.000	0.000	0.000	0.000
306	A	419	HOH	0	-0.012	-0.008	15.205	0.051	0.051	0.000	0.000	0.000	0.000
307	A	421	HOH	0	-0.027	-0.020	11.487	0.302	0.302	0.000	0.000	0.000	0.000
308	A	423	HOH	0	0.009	0.013	21.680	-0.120	-0.120	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #309(A:301:FNO )