FMO DATABASE

FMODB ID: GN8Y1

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

PDB ID: 7CA8

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-01-04

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	After hydrogen addition by Protonate 3D, the hydrogen position of ligand was manually changed.
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandResidueName	FNO
LigandFragmentNumber	309
LigandCharge	CYM=-1,FNO=0
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4181806.129474
FMO2-HF: Nuclear repulsion	4061602.386493
FMO2-HF: Total energy	-120203.742981
FMO2-MP2: Total energy	-120543.0705

3D Structure

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.
-56.139	-43.422	72.048	-25.149	-59.613	0.012

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.
-56.139	-43.422	72.048	-25.149	-59.613	-0.012

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 : 0 / q_Mulliken : -0.010 / q_NPA : -0.033

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	0.026	-0.011	33.413	0.000	0.000	0.000	0.000	0.000	0.000
2	A	4	ARG	1	0.942	0.978	29.418	0.040	0.040	0.000	0.000	0.000	0.000
3	A	5	LYS	1	0.859	0.926	23.025	0.097	0.097	0.000	0.000	0.000	0.000
4	A	6	MET	0	-0.047	-0.027	26.825	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.002	0.013	21.817	0.002	0.002	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.025	-0.003	22.695	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	9	PRO	0	-0.012	-0.018	23.038	0.004	0.004	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.016	-0.018	19.904	0.009	0.009	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.017	0.017	20.753	0.020	0.020	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.835	0.907	22.295	-0.123	-0.123	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.041	0.021	16.194	0.019	0.019	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.796	-0.870	17.547	0.137	0.137	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.066	-0.019	18.537	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	CYS	0	-0.027	-0.005	17.183	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.018	0.037	11.398	0.047	0.047	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.026	-0.014	12.381	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	19	GLN	0	0.029	0.012	10.759	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.025	-0.011	8.433	0.033	0.033	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.032	0.016	8.558	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.030	-0.007	9.561	0.097	0.097	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.021	0.013	10.359	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.022	-0.014	9.689	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.034	0.004	4.895	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.014	-0.023	6.455	0.063	0.063	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.028	-0.010	2.448	-2.127	-1.386	2.142	-0.495	-2.389	-0.002
26	A	28	ASN	0	-0.044	-0.034	5.728	0.233	0.233	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.021	0.000	7.399	0.272	0.272	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.019	-0.015	10.049	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	31	TRP	0	-0.029	-0.020	13.156	0.023	0.023	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.018	0.009	16.381	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.803	-0.895	19.134	0.296	0.296	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.825	-0.883	21.181	0.287	0.287	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.007	-0.003	15.929	0.014	0.014	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.022	-0.014	12.026	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	37	TYR	0	0.016	0.011	11.702	0.055	0.055	0.000	0.000	0.000	0.000
36	A	38	CYS	0	0.020	0.010	7.163	-0.237	-0.237	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.070	0.035	3.241	-1.401	-0.354	0.115	-0.341	-0.821	0.002
38	A	40	ARG	1	0.805	0.873	5.210	-2.663	-2.550	-0.001	-0.003	-0.108	0.000
39	A	41	HIS	0	0.032	0.012	2.560	-10.540	-5.596	11.246	-2.942	-13.249	0.002
40	A	42	VAL	0	0.016	0.004	4.628	-1.317	-1.057	0.000	-0.023	-0.237	0.000
41	A	43	ILE	0	-0.074	-0.043	5.732	-0.252	-0.252	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.051	-0.012	6.868	0.013	0.013	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.039	-0.048	8.628	-0.182	-0.182	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.014	-0.056	8.637	0.130	0.130	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.881	-0.909	8.554	0.101	0.101	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.807	-0.872	8.168	0.720	0.720	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.019	-0.017	3.715	-0.843	-0.095	0.008	-0.166	-0.589	0.001
48	A	50	LEU	0	-0.027	-0.007	5.179	0.495	0.648	-0.001	-0.003	-0.149	0.000
49	A	51	ASN	0	-0.026	-0.019	7.146	-0.197	-0.197	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.047	0.061	6.861	-0.168	-0.168	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.017	0.000	10.122	0.008	0.008	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.056	-0.007	5.200	-0.130	-0.013	-0.001	-0.002	-0.114	0.000
53	A	55	GLU	-1	-0.861	-0.944	11.733	0.782	0.782	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.853	-0.881	15.191	0.325	0.325	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.021	-0.019	11.380	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.048	0.013	12.905	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.016	0.005	14.907	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.744	0.847	17.576	-0.382	-0.382	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.842	0.945	12.552	-0.543	-0.543	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.008	-0.003	17.369	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.030	0.010	17.696	0.042	0.042	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.007	-0.006	17.861	0.019	0.019	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.010	-0.001	15.587	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.011	0.009	11.575	0.007	0.007	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.022	0.004	13.678	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.049	0.020	13.047	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.004	-0.004	14.325	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.079	0.043	15.309	0.013	0.013	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.010	0.003	17.627	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.019	-0.015	19.197	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.010	0.009	21.156	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.008	0.002	18.777	0.018	0.018	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.021	-0.012	17.314	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.874	0.942	18.997	-0.230	-0.230	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.023	0.020	15.683	0.007	0.007	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.044	-0.030	19.080	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.001	-0.011	19.698	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.041	-0.007	15.431	0.034	0.034	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.013	0.008	15.335	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.009	0.034	11.162	0.156	0.156	0.000	0.000	0.000	0.000
81	A	83	GLN	0	0.010	0.015	12.466	-0.135	-0.135	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.022	-0.007	11.952	0.076	0.076	0.000	0.000	0.000	0.000
83	A	85	CYS	0	-0.038	-0.033	6.376	-0.169	-0.169	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.014	-0.001	6.718	0.767	0.767	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.054	-0.026	8.766	-0.276	-0.276	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.909	0.946	10.555	-0.637	-0.637	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.016	-0.015	11.966	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.851	0.920	15.546	-0.312	-0.312	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.035	-0.024	17.617	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.886	-0.960	20.389	0.197	0.197	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.072	-0.024	22.927	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.051	0.013	22.347	0.019	0.019	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.000	-0.008	19.611	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.012	-0.001	22.556	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.836	0.909	22.296	-0.171	-0.171	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.003	0.007	21.655	0.017	0.017	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.041	-0.006	21.555	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.930	0.936	24.152	-0.126	-0.126	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.058	-0.041	19.684	0.011	0.011	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.865	0.878	21.693	-0.210	-0.210	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.016	0.009	16.372	0.020	0.020	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.003	-0.009	18.341	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.810	0.884	13.608	-0.387	-0.387	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.033	-0.010	16.420	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.020	-0.008	18.250	0.031	0.031	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.010	-0.016	17.132	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.016	0.009	19.256	0.007	0.007	0.000	0.000	0.000	0.000
108	A	110	GLN	0	0.014	0.015	21.042	0.013	0.013	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.001	-0.008	20.563	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.036	-0.015	14.407	0.041	0.041	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.029	0.016	19.161	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.005	0.009	13.145	0.065	0.065	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.013	0.006	14.934	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.035	0.026	12.111	0.069	0.069	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.035	-0.002	10.927	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.040	0.023	9.614	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.017	-0.008	9.045	0.010	0.010	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.055	0.030	10.428	0.021	0.021	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.100	-0.042	12.262	0.017	0.017	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.013	-0.020	14.282	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.030	-0.017	14.620	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.001	-0.004	16.363	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.024	-0.008	16.747	0.029	0.029	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.021	-0.001	13.410	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.063	0.020	19.387	0.045	0.045	0.000	0.000	0.000	0.000
126	A	128	CYS	0	-0.042	-0.008	16.828	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.070	0.043	18.755	0.031	0.031	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.003	0.025	13.659	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.745	0.841	14.527	0.216	0.216	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.051	0.022	16.244	0.023	0.023	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.033	0.009	12.642	0.053	0.053	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.001	-0.008	12.286	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.040	-0.029	9.003	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.026	0.014	11.029	0.113	0.113	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.897	0.948	11.672	0.161	0.161	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.051	0.022	12.542	0.091	0.091	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.072	-0.035	13.804	-0.070	-0.070	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.011	-0.020	9.411	0.153	0.153	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.035	0.028	9.202	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.003	-0.008	6.555	-0.150	-0.150	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.053	0.028	5.237	0.260	0.260	0.000	0.000	0.000	0.000
142	A	144	SER	0	0.000	0.009	6.212	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	145	CYS	0	-0.032	0.030	2.133	0.808	-10.998	25.572	-5.998	-7.768	0.017
144	A	146	GLY	0	0.053	0.020	4.694	-0.656	-0.522	-0.001	-0.021	-0.111	0.000
145	A	147	SER	0	-0.073	-0.036	6.449	-0.261	-0.261	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.006	-0.005	9.533	0.205	0.205	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.034	-0.033	12.038	-0.123	-0.123	0.000	0.000	0.000	0.000
148	A	150	PHE	0	-0.029	-0.035	14.737	0.046	0.046	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.053	0.028	18.129	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.032	-0.012	21.857	0.022	0.022	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.781	-0.864	24.725	0.088	0.088	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.007	0.001	28.022	0.007	0.007	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.884	-0.938	28.177	0.113	0.113	0.000	0.000	0.000	0.000
154	A	156	CYM	-1	-0.870	-0.847	26.428	0.195	0.195	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.014	0.003	20.035	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.036	-0.013	20.999	0.009	0.009	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.036	0.005	15.525	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	160	CYS	0	0.027	0.013	15.961	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.017	0.023	9.111	0.031	0.031	0.000	0.000	0.000	0.000
160	A	162	MET	0	0.025	0.035	6.888	0.027	0.027	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.014	0.002	7.048	0.481	0.481	0.000	0.000	0.000	0.000
162	A	164	HIS	0	-0.019	-0.015	2.767	-0.989	2.380	0.695	-1.260	-2.804	0.011
163	A	165	MET	0	-0.056	-0.034	2.498	-8.001	-5.731	11.697	-3.300	-10.667	-0.011
164	A	166	GLU	-1	-0.825	-0.894	3.333	-0.802	0.299	0.016	-0.219	-0.897	0.000
165	A	167	LEU	0	-0.031	-0.016	2.930	-2.591	-1.201	0.154	-0.481	-1.063	-0.003
166	A	168	PRO	0	0.017	0.002	2.819	-0.128	0.476	0.113	-0.111	-0.606	0.000
167	A	169	THR	0	-0.063	-0.042	5.574	0.282	0.282	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.022	0.022	8.286	0.214	0.214	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.032	0.002	8.610	0.150	0.150	0.000	0.000	0.000	0.000
170	A	172	HIS	0	-0.060	-0.035	7.157	-0.350	-0.350	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.039	0.011	5.476	0.255	0.255	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.067	0.016	6.640	0.374	0.374	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.032	-0.002	7.027	-0.099	-0.099	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.730	-0.850	9.466	0.615	0.615	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.017	-0.021	11.168	0.218	0.218	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.949	-0.963	13.074	0.481	0.481	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.000	0.004	9.726	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.009	-0.014	10.129	0.133	0.133	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.063	0.015	4.124	-0.516	-0.222	0.000	-0.037	-0.257	0.000
180	A	182	TYR	0	-0.059	-0.024	10.217	-0.176	-0.176	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.037	0.011	10.800	-0.089	-0.089	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.073	-0.032	9.996	0.127	0.127	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.030	-0.013	5.727	-0.227	-0.227	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.022	0.007	5.662	0.472	0.472	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.685	-0.807	3.063	-0.459	1.525	0.222	-0.625	-1.580	0.004
186	A	188	ARG	1	0.883	0.933	3.397	-1.414	-0.167	0.029	-0.310	-0.966	-0.002
187	A	189	GLN	0	0.033	0.046	1.792	-20.877	-19.588	16.461	-7.559	-10.191	-0.020
188	A	190	THR	0	-0.012	-0.019	2.785	-2.259	-1.213	0.533	0.020	-1.599	0.000
189	A	191	ALA	0	-0.015	-0.015	2.507	-1.671	-1.197	1.780	-0.706	-1.548	-0.011
190	A	192	GLN	0	-0.006	0.007	2.305	-0.192	0.886	1.269	-0.545	-1.803	0.000
191	A	193	ALA	0	0.015	-0.009	4.343	-0.616	-0.496	0.000	-0.022	-0.097	0.000
192	A	194	ALA	0	0.003	0.008	7.077	0.130	0.130	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.027	0.016	9.236	0.056	0.056	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.004	-0.006	12.713	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.820	-0.899	14.882	-0.280	-0.280	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.033	-0.045	16.494	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.021	-0.014	20.042	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.015	0.008	20.211	0.013	0.013	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.004	-0.042	23.698	0.007	0.007	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.000	-0.003	26.424	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	ASN	0	0.024	0.013	24.162	0.020	0.020	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.004	0.018	26.945	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.004	-0.003	29.393	0.004	0.004	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.040	0.030	30.774	0.005	0.005	0.000	0.000	0.000	0.000
205	A	207	TRP	0	0.036	0.013	30.320	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.010	-0.014	32.366	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.026	-0.032	35.103	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.007	0.004	34.697	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.043	-0.030	36.235	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.061	-0.024	37.895	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ILE	0	-0.050	-0.019	38.675	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.060	-0.021	38.989	0.005	0.005	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.033	0.021	41.694	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.915	-0.951	40.076	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	217	ARG	1	1.000	0.969	41.838	0.025	0.025	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.082	-0.046	37.349	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.041	0.013	38.509	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.031	0.010	40.566	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.020	-0.035	41.197	0.002	0.002	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.938	0.957	44.422	0.040	0.040	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.074	-0.014	43.159	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.084	0.017	42.563	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.070	-0.039	37.998	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	226	THR	0	0.004	-0.013	39.854	0.003	0.003	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.099	0.038	33.607	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.005	0.001	35.032	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.843	-0.910	35.152	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.052	-0.028	30.987	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	231	ASN	0	0.051	0.022	30.906	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.004	0.008	30.798	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.051	-0.013	32.052	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.074	0.040	29.457	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	235	MET	0	0.003	0.010	25.838	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.840	0.914	26.625	0.087	0.087	0.000	0.000	0.000	0.000
235	A	237	TYR	0	-0.029	-0.020	27.326	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.024	-0.007	21.326	0.003	0.003	0.000	0.000	0.000	0.000
237	A	239	TYR	0	0.012	0.000	23.042	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.859	-0.889	21.474	-0.132	-0.132	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.026	0.007	24.419	0.010	0.010	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.006	-0.004	27.231	0.005	0.005	0.000	0.000	0.000	0.000
241	A	243	THR	0	0.027	-0.010	28.427	0.003	0.003	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.012	-0.028	31.213	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.850	-0.911	30.560	0.019	0.019	0.000	0.000	0.000	0.000
244	A	246	HIS	0	0.013	0.011	26.356	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.034	-0.024	31.557	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.846	-0.925	35.152	0.010	0.010	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.059	-0.031	30.215	0.003	0.003	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.027	-0.016	32.475	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.008	0.021	35.562	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	PRO	0	-0.008	-0.015	37.384	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.054	0.030	34.785	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.066	-0.039	39.202	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.002	-0.011	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.043	-0.017	40.959	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.017	-0.030	41.264	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.033	0.000	44.166	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.033	0.000	41.449	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.066	0.068	42.009	0.002	0.002	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.061	0.027	36.255	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.012	-0.016	37.539	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.792	-0.888	39.525	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.005	0.020	36.238	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	265	CYS	0	-0.077	-0.035	35.456	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	266	ALA	0	0.000	-0.002	36.293	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	267	SER	0	-0.007	-0.007	38.305	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.025	0.011	30.553	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.903	0.950	34.241	0.053	0.053	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.864	-0.899	35.625	-0.064	-0.064	0.000	0.000	0.000	0.000
269	A	271	LEU	0	0.003	-0.003	34.215	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.039	-0.018	29.484	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.114	-0.042	32.994	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	274	ASN	0	-0.039	-0.014	35.842	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.004	0.011	34.049	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.004	-0.005	32.818	0.007	0.007	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.028	-0.009	36.340	0.008	0.008	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.009	0.005	37.175	0.004	0.004	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.883	0.952	38.146	0.068	0.068	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.018	-0.004	36.098	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.011	0.010	34.213	0.004	0.004	0.000	0.000	0.000	0.000
280	A	282	LEU	0	0.013	0.026	33.965	0.004	0.004	0.000	0.000	0.000	0.000
281	A	283	GLY	0	-0.014	-0.013	33.749	0.004	0.004	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.027	-0.009	29.669	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.030	0.013	31.605	0.005	0.005	0.000	0.000	0.000	0.000
284	A	286	LEU	0	-0.040	-0.022	25.732	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.020	0.004	28.539	0.011	0.011	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.790	-0.880	25.360	-0.104	-0.104	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.751	-0.829	22.502	-0.138	-0.138	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.824	-0.908	19.612	-0.127	-0.127	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.034	-0.010	24.040	0.014	0.014	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.026	-0.032	25.427	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	293	PRO	0	0.017	-0.019	28.018	0.001	0.001	0.000	0.000	0.000	0.000
292	A	294	PHE	0	-0.048	-0.014	28.386	0.002	0.002	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.789	-0.888	26.869	0.034	0.034	0.000	0.000	0.000	0.000
294	A	296	VAL	0	-0.050	-0.018	30.138	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	297	VAL	0	-0.087	-0.031	33.342	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	ARG	0	-0.102	-0.053	29.346	-0.047	-0.047	0.000	0.000	0.000	0.000
297	A	404	HOH	0	-0.034	-0.035	34.322	0.000	0.000	0.000	0.000	0.000	0.000
298	A	407	HOH	0	-0.004	-0.007	23.242	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	408	HOH	0	-0.049	-0.047	16.927	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	412	HOH	0	-0.001	-0.012	27.152	0.004	0.004	0.000	0.000	0.000	0.000
301	A	413	HOH	0	-0.063	-0.050	24.926	0.004	0.004	0.000	0.000	0.000	0.000
302	A	414	HOH	0	-0.018	-0.036	12.762	0.039	0.039	0.000	0.000	0.000	0.000
303	A	415	HOH	0	-0.014	-0.042	27.840	0.001	0.001	0.000	0.000	0.000	0.000
304	A	417	HOH	0	-0.055	-0.043	22.963	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	418	HOH	0	-0.019	-0.020	10.928	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	419	HOH	0	-0.012	-0.007	15.350	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	421	HOH	0	-0.026	-0.020	11.552	0.001	0.001	0.000	0.000	0.000	0.000
308	A	423	HOH	0	-0.019	-0.017	20.898	-0.010	-0.010	0.000	0.000	0.000	0.000

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