FMO DATABASE

FMODB ID: Q8R3Y

Calculation Name: 7CA8-B-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: B

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-3617537.564181
FMO2-HF: Nuclear repulsion	3507388.310757
FMO2-HF: Total energy	-110149.253424
FMO2-MP2: Total energy	-110459.500789

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(B:3:PHE )

Summations of interaction energy for fragment #1(B:3:PHE )

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.
-11.63	-3.853	6.88	-3.42	-11.236	-0.004

Interaction energy analysis for fragmet #1(B:3:PHE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.002

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	B	5	LYS	1	0.890	0.944	3.810	0.860	2.623	-0.025	-0.665	-1.072	0.003
4	B	6	MET	0	-0.046	-0.025	5.891	0.201	0.201	0.000	0.000	0.000	0.000
5	B	7	ALA	0	-0.004	0.011	8.917	-0.215	-0.215	0.000	0.000	0.000	0.000
6	B	8	PHE	0	0.020	-0.004	11.670	0.097	0.097	0.000	0.000	0.000	0.000
7	B	9	PRO	0	0.004	-0.011	13.754	0.015	0.015	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.000	-0.028	16.681	-0.033	-0.033	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.027	0.023	19.486	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.840	0.889	20.637	0.001	0.001	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.021	0.015	20.848	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.782	-0.861	22.007	0.078	0.078	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.084	-0.031	25.239	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.010	0.005	26.910	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.032	0.015	26.006	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.012	-0.006	29.083	0.007	0.007	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.018	0.011	32.011	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.026	-0.020	34.255	0.001	0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	-0.007	-0.007	36.455	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.007	0.007	39.338	0.000	0.000	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.001	0.005	41.851	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.003	-0.009	42.522	0.001	0.001	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.022	0.011	37.732	0.001	0.001	0.000	0.000	0.000	0.000
24	B	26	THR	0	0.032	0.007	35.593	0.003	0.003	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.031	-0.007	31.931	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.027	-0.025	28.719	0.013	0.013	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.016	0.001	30.816	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.011	-0.007	26.015	0.005	0.005	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.031	-0.030	29.565	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.004	0.010	27.475	0.003	0.003	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.803	-0.898	31.585	-0.044	-0.044	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.797	-0.873	34.709	-0.028	-0.028	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.028	-0.026	34.756	0.000	0.000	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.007	-0.006	33.298	0.000	0.000	0.000	0.000	0.000	0.000
35	B	37	TYR	0	0.003	-0.001	30.265	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.043	0.018	31.085	0.003	0.003	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.069	0.033	29.947	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.809	0.866	32.589	0.076	0.076	0.000	0.000	0.000	0.000
39	B	41	HIS	0	0.029	0.005	34.329	0.003	0.003	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.004	0.014	36.051	0.003	0.003	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.042	-0.031	37.668	0.004	0.004	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.088	-0.035	39.703	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	NME	0	0.026	0.022	41.079	0.000	0.000	0.000	0.000	0.000	0.000
44	B	60	ACE	0	0.027	0.004	48.697	0.000	0.000	0.000	0.000	0.000	0.000
45	B	61	LYS	1	0.834	0.902	43.993	0.029	0.029	0.000	0.000	0.000	0.000
46	B	62	SER	0	0.026	0.016	47.611	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	63	ASN	0	0.040	0.014	45.211	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	64	HIS	0	0.061	0.033	45.348	0.000	0.000	0.000	0.000	0.000	0.000
49	B	65	ASN	0	-0.036	-0.018	46.148	0.000	0.000	0.000	0.000	0.000	0.000
50	B	66	PHE	0	0.027	0.017	40.590	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	67	LEU	0	-0.018	0.001	41.429	0.001	0.001	0.000	0.000	0.000	0.000
52	B	68	VAL	0	0.057	0.025	36.673	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	69	GLN	0	0.028	0.020	37.574	0.002	0.002	0.000	0.000	0.000	0.000
54	B	70	ALA	0	0.033	0.026	34.950	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	71	GLY	0	0.012	0.006	35.255	0.004	0.004	0.000	0.000	0.000	0.000
56	B	72	ASN	0	-0.002	-0.010	36.076	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	73	VAL	0	-0.023	0.001	38.762	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	74	GLN	0	0.006	-0.010	39.960	0.001	0.001	0.000	0.000	0.000	0.000
59	B	75	LEU	0	-0.030	-0.012	36.942	0.000	0.000	0.000	0.000	0.000	0.000
60	B	76	ARG	1	0.918	0.961	41.417	0.009	0.009	0.000	0.000	0.000	0.000
61	B	77	VAL	0	0.015	0.012	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	78	ILE	0	-0.093	-0.054	43.217	0.002	0.002	0.000	0.000	0.000	0.000
63	B	79	GLY	0	0.007	-0.007	43.962	0.000	0.000	0.000	0.000	0.000	0.000
64	B	80	HIS	0	-0.047	-0.011	41.275	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	81	SER	0	0.011	0.011	39.799	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	82	MET	0	-0.009	0.019	37.673	0.000	0.000	0.000	0.000	0.000	0.000
67	B	83	GLN	0	0.003	0.002	33.152	0.006	0.006	0.000	0.000	0.000	0.000
68	B	84	ASN	0	-0.008	0.010	32.805	0.000	0.000	0.000	0.000	0.000	0.000
69	B	85	CYS	0	-0.031	-0.026	31.864	0.007	0.007	0.000	0.000	0.000	0.000
70	B	86	VAL	0	0.035	0.026	29.964	0.002	0.002	0.000	0.000	0.000	0.000
71	B	87	LEU	0	-0.072	-0.033	33.239	0.002	0.002	0.000	0.000	0.000	0.000
72	B	88	LYS	1	0.904	0.940	34.379	0.063	0.063	0.000	0.000	0.000	0.000
73	B	89	LEU	0	-0.008	-0.010	36.550	0.003	0.003	0.000	0.000	0.000	0.000
74	B	90	LYS	1	0.825	0.907	37.844	0.034	0.034	0.000	0.000	0.000	0.000
75	B	91	VAL	0	-0.011	-0.012	38.072	0.002	0.002	0.000	0.000	0.000	0.000
76	B	92	ASP	-1	-0.871	-0.936	41.070	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	93	THR	0	-0.022	-0.013	40.135	0.001	0.001	0.000	0.000	0.000	0.000
78	B	94	ALA	0	0.020	-0.004	36.874	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	95	ASN	0	-0.013	-0.015	30.953	0.010	0.010	0.000	0.000	0.000	0.000
80	B	96	PRO	0	-0.007	0.000	33.698	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	97	LYS	1	0.896	0.946	29.615	-0.024	-0.024	0.000	0.000	0.000	0.000
82	B	98	THR	0	0.002	0.001	28.877	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	99	PRO	0	-0.038	-0.007	24.712	0.002	0.002	0.000	0.000	0.000	0.000
84	B	100	LYS	1	0.916	0.954	22.294	0.081	0.081	0.000	0.000	0.000	0.000
85	B	101	TYR	0	-0.072	-0.051	24.283	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	102	LYS	1	0.861	0.905	20.088	0.172	0.172	0.000	0.000	0.000	0.000
87	B	103	PHE	0	-0.002	0.000	23.950	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	104	VAL	0	0.000	-0.006	19.984	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	105	ARG	1	0.795	0.863	22.443	0.166	0.166	0.000	0.000	0.000	0.000
90	B	106	ILE	0	-0.016	0.005	16.490	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	107	GLN	0	-0.006	-0.024	18.084	0.015	0.015	0.000	0.000	0.000	0.000
92	B	108	PRO	0	0.003	-0.012	16.859	-0.031	-0.031	0.000	0.000	0.000	0.000
93	B	109	GLY	0	0.018	0.008	13.655	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	110	GLN	0	0.015	0.028	11.962	-0.079	-0.079	0.000	0.000	0.000	0.000
95	B	111	THR	0	-0.027	-0.032	8.347	0.109	0.109	0.000	0.000	0.000	0.000
96	B	112	PHE	0	-0.022	-0.001	11.590	0.051	0.051	0.000	0.000	0.000	0.000
97	B	113	SER	0	0.027	0.023	12.619	0.021	0.021	0.000	0.000	0.000	0.000
98	B	114	VAL	0	0.000	0.002	14.593	0.004	0.004	0.000	0.000	0.000	0.000
99	B	115	LEU	0	-0.002	0.007	17.841	0.025	0.025	0.000	0.000	0.000	0.000
100	B	116	ALA	0	0.017	0.018	20.461	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	117	CYS	0	-0.038	0.002	22.445	0.021	0.021	0.000	0.000	0.000	0.000
102	B	118	TYR	0	0.037	0.013	26.079	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	119	ASN	0	-0.050	-0.040	29.187	0.004	0.004	0.000	0.000	0.000	0.000
104	B	120	GLY	0	0.022	0.014	30.790	0.004	0.004	0.000	0.000	0.000	0.000
105	B	121	SER	0	-0.048	-0.011	29.527	0.004	0.004	0.000	0.000	0.000	0.000
106	B	122	PRO	0	-0.008	-0.024	24.253	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	123	SER	0	-0.055	-0.021	24.112	0.010	0.010	0.000	0.000	0.000	0.000
108	B	124	GLY	0	0.038	0.006	20.131	0.022	0.022	0.000	0.000	0.000	0.000
109	B	125	VAL	0	-0.033	-0.020	15.847	-0.025	-0.025	0.000	0.000	0.000	0.000
110	B	126	TYR	0	-0.003	0.001	13.745	0.031	0.031	0.000	0.000	0.000	0.000
111	B	127	GLN	0	0.088	0.052	8.444	0.109	0.109	0.000	0.000	0.000	0.000
112	B	128	CYS	0	-0.047	-0.015	11.764	-0.015	-0.015	0.000	0.000	0.000	0.000
113	B	129	ALA	0	0.065	0.028	10.998	-0.073	-0.073	0.000	0.000	0.000	0.000
114	B	130	MET	0	-0.023	0.016	12.841	0.060	0.060	0.000	0.000	0.000	0.000
115	B	131	ARG	1	0.744	0.838	12.913	0.413	0.413	0.000	0.000	0.000	0.000
116	B	132	PRO	0	0.067	0.025	16.373	0.022	0.022	0.000	0.000	0.000	0.000
117	B	133	ASN	0	-0.070	-0.014	19.235	0.011	0.011	0.000	0.000	0.000	0.000
118	B	134	PHE	0	-0.041	-0.032	20.809	0.020	0.020	0.000	0.000	0.000	0.000
119	B	135	THR	0	-0.028	-0.009	20.891	0.016	0.016	0.000	0.000	0.000	0.000
120	B	136	ILE	0	0.022	0.010	17.369	-0.030	-0.030	0.000	0.000	0.000	0.000
121	B	137	LYS	1	0.912	0.949	15.218	0.389	0.389	0.000	0.000	0.000	0.000
122	B	138	GLY	0	0.021	0.013	16.219	-0.016	-0.016	0.000	0.000	0.000	0.000
123	B	139	SER	0	-0.049	-0.029	18.442	0.009	0.009	0.000	0.000	0.000	0.000
124	B	140	PHE	0	-0.017	-0.024	20.217	0.017	0.017	0.000	0.000	0.000	0.000
125	B	141	LEU	0	0.034	0.014	23.248	0.004	0.004	0.000	0.000	0.000	0.000
126	B	142	ASN	0	0.033	0.021	26.038	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	143	GLY	0	0.022	0.016	29.419	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	144	SER	0	0.025	0.017	24.905	0.004	0.004	0.000	0.000	0.000	0.000
129	B	145	CYS	0	-0.054	-0.007	26.525	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	146	GLY	0	0.089	0.023	27.895	0.009	0.009	0.000	0.000	0.000	0.000
131	B	147	SER	0	-0.045	-0.022	23.159	0.008	0.008	0.000	0.000	0.000	0.000
132	B	148	VAL	0	0.001	0.000	22.361	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	149	GLY	0	-0.011	-0.020	18.837	0.005	0.005	0.000	0.000	0.000	0.000
134	B	150	PHE	0	-0.034	-0.033	17.190	0.001	0.001	0.000	0.000	0.000	0.000
135	B	151	ASN	0	0.034	0.009	13.331	-0.026	-0.026	0.000	0.000	0.000	0.000
136	B	152	ILE	0	-0.018	0.002	15.084	0.031	0.031	0.000	0.000	0.000	0.000
137	B	153	ASP	-1	-0.807	-0.877	14.817	-0.218	-0.218	0.000	0.000	0.000	0.000
138	B	154	TYR	0	0.057	0.022	14.533	0.008	0.008	0.000	0.000	0.000	0.000
139	B	155	ASP	-1	-0.837	-0.915	18.530	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	156	CYS	0	-0.091	-0.024	19.955	0.014	0.014	0.000	0.000	0.000	0.000
141	B	157	VAL	0	0.018	0.011	19.654	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	158	SER	0	0.007	0.001	18.551	0.006	0.006	0.000	0.000	0.000	0.000
143	B	159	PHE	0	0.026	0.003	19.498	-0.013	-0.013	0.000	0.000	0.000	0.000
144	B	160	CYS	0	0.017	0.005	18.314	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	161	TYR	0	-0.003	0.021	20.119	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	162	MET	0	-0.007	0.020	22.007	0.015	0.015	0.000	0.000	0.000	0.000
147	B	163	HIS	0	0.034	0.011	23.565	-0.016	-0.016	0.000	0.000	0.000	0.000
148	B	164	HIS	0	-0.033	-0.008	25.145	0.017	0.017	0.000	0.000	0.000	0.000
149	B	165	MET	0	-0.006	-0.007	27.377	0.010	0.010	0.000	0.000	0.000	0.000
150	B	166	GLU	-1	-0.846	-0.919	25.528	-0.094	-0.094	0.000	0.000	0.000	0.000
151	B	167	LEU	0	-0.044	-0.028	25.579	0.007	0.007	0.000	0.000	0.000	0.000
152	B	168	PRO	0	-0.002	-0.014	27.343	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	169	THR	0	-0.061	-0.036	24.514	0.004	0.004	0.000	0.000	0.000	0.000
154	B	170	GLY	0	0.038	0.036	24.187	-0.011	-0.011	0.000	0.000	0.000	0.000
155	B	171	VAL	0	-0.039	-0.007	20.607	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	172	HIS	0	-0.036	0.002	21.002	0.022	0.022	0.000	0.000	0.000	0.000
157	B	173	ALA	0	0.043	0.022	22.743	-0.019	-0.019	0.000	0.000	0.000	0.000
158	B	174	GLY	0	0.046	0.004	24.781	0.014	0.014	0.000	0.000	0.000	0.000
159	B	175	THR	0	-0.039	-0.004	25.505	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	176	ASP	-1	-0.678	-0.812	24.376	-0.138	-0.138	0.000	0.000	0.000	0.000
161	B	177	LEU	0	-0.012	-0.014	24.074	0.011	0.011	0.000	0.000	0.000	0.000
162	B	178	GLU	-1	-0.891	-0.913	27.226	-0.093	-0.093	0.000	0.000	0.000	0.000
163	B	179	GLY	0	0.002	-0.005	28.984	0.005	0.005	0.000	0.000	0.000	0.000
164	B	180	ASN	0	0.001	-0.019	28.370	0.010	0.010	0.000	0.000	0.000	0.000
165	B	181	PHE	0	0.050	0.013	27.303	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	182	TYR	0	-0.040	-0.012	21.842	-0.008	-0.008	0.000	0.000	0.000	0.000
167	B	183	GLY	0	0.059	0.015	25.014	0.001	0.001	0.000	0.000	0.000	0.000
168	B	184	PRO	0	-0.055	-0.013	26.334	0.009	0.009	0.000	0.000	0.000	0.000
169	B	185	PHE	0	-0.019	-0.019	25.152	0.006	0.006	0.000	0.000	0.000	0.000
170	B	186	VAL	0	0.010	0.007	30.690	0.002	0.002	0.000	0.000	0.000	0.000
171	B	187	ASP	-1	-0.721	-0.816	33.007	-0.072	-0.072	0.000	0.000	0.000	0.000
172	B	188	ARG	1	0.822	0.887	34.203	0.069	0.069	0.000	0.000	0.000	0.000
173	B	189	GLN	0	0.034	0.020	34.598	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	190	THR	0	-0.019	-0.011	36.635	0.005	0.005	0.000	0.000	0.000	0.000
175	B	191	ALA	0	0.009	0.003	35.272	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	192	GLN	0	0.015	0.013	31.080	-0.006	-0.006	0.000	0.000	0.000	0.000
177	B	193	ALA	0	0.015	-0.004	29.509	0.001	0.001	0.000	0.000	0.000	0.000
178	B	194	ALA	0	0.026	0.020	24.423	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	195	GLY	0	0.026	0.014	26.357	0.007	0.007	0.000	0.000	0.000	0.000
180	B	196	THR	0	-0.006	-0.016	23.652	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	197	ASP	-1	-0.822	-0.895	18.036	-0.325	-0.325	0.000	0.000	0.000	0.000
182	B	198	THR	0	-0.029	-0.039	19.438	0.005	0.005	0.000	0.000	0.000	0.000
183	B	199	THR	0	0.007	0.007	13.569	-0.024	-0.024	0.000	0.000	0.000	0.000
184	B	200	ILE	0	-0.017	-0.007	12.195	0.037	0.037	0.000	0.000	0.000	0.000
185	B	201	THR	0	0.027	-0.024	12.219	-0.087	-0.087	0.000	0.000	0.000	0.000
186	B	202	VAL	0	0.001	-0.002	12.038	-0.026	-0.026	0.000	0.000	0.000	0.000
187	B	203	ASN	0	0.000	-0.011	8.438	-0.040	-0.040	0.000	0.000	0.000	0.000
188	B	204	VAL	0	-0.002	0.012	7.632	-0.167	-0.167	0.000	0.000	0.000	0.000
189	B	205	LEU	0	0.003	-0.003	9.012	0.009	0.009	0.000	0.000	0.000	0.000
190	B	206	ALA	0	0.015	0.020	6.533	0.075	0.075	0.000	0.000	0.000	0.000
191	B	207	TRP	0	0.035	0.014	2.814	-0.622	0.620	0.168	-0.270	-1.140	0.001
192	B	208	LEU	0	0.021	0.011	5.633	0.356	0.356	0.000	0.000	0.000	0.000
193	B	209	TYR	0	-0.014	-0.043	8.416	0.108	0.108	0.000	0.000	0.000	0.000
194	B	210	ALA	0	0.019	0.009	3.480	-0.909	-0.023	0.159	-0.359	-0.687	0.003
195	B	211	ALA	0	-0.004	0.009	5.608	0.157	0.331	-0.001	-0.004	-0.170	0.000
196	B	212	VAL	0	-0.028	-0.017	6.569	-0.026	-0.026	0.000	0.000	0.000	0.000
197	B	213	ILE	0	-0.093	-0.042	6.129	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	214	ASN	0	-0.108	-0.048	3.082	-0.748	0.070	0.068	-0.235	-0.651	0.001
199	B	215	GLY	0	0.015	0.004	6.989	-0.029	-0.029	0.000	0.000	0.000	0.000
200	B	216	ASP	-1	-0.895	-0.940	7.738	-0.247	-0.247	0.000	0.000	0.000	0.000
201	B	217	ARG	1	0.976	0.964	9.798	0.036	0.036	0.000	0.000	0.000	0.000
202	B	218	TRP	0	-0.014	-0.004	11.087	0.013	0.013	0.000	0.000	0.000	0.000
203	B	219	PHE	0	0.029	0.022	9.478	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	220	LEU	0	-0.013	0.027	14.355	-0.010	-0.010	0.000	0.000	0.000	0.000
205	B	221	ASN	0	0.013	-0.006	16.607	0.022	0.022	0.000	0.000	0.000	0.000
206	B	222	ARG	1	0.923	0.966	20.345	0.067	0.067	0.000	0.000	0.000	0.000
207	B	223	PHE	0	-0.018	-0.004	22.746	0.009	0.009	0.000	0.000	0.000	0.000
208	B	224	THR	0	0.059	0.029	22.263	-0.010	-0.010	0.000	0.000	0.000	0.000
209	B	225	THR	0	-0.016	-0.014	21.422	0.012	0.012	0.000	0.000	0.000	0.000
210	B	226	THR	0	0.030	0.017	23.666	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	227	LEU	0	0.077	0.033	20.963	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	228	ASN	0	-0.015	-0.008	23.759	-0.006	-0.006	0.000	0.000	0.000	0.000
213	B	229	ASP	-1	-0.895	-0.964	26.494	-0.149	-0.149	0.000	0.000	0.000	0.000
214	B	230	PHE	0	0.027	0.026	17.410	0.001	0.001	0.000	0.000	0.000	0.000
215	B	231	ASN	0	0.070	0.037	21.652	-0.023	-0.023	0.000	0.000	0.000	0.000
216	B	232	LEU	0	0.002	0.002	23.490	0.001	0.001	0.000	0.000	0.000	0.000
217	B	233	VAL	0	-0.019	0.000	22.165	0.007	0.007	0.000	0.000	0.000	0.000
218	B	234	ALA	0	0.024	0.014	19.999	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	235	MET	0	-0.011	-0.011	21.557	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	236	LYS	1	0.863	0.924	23.845	0.155	0.155	0.000	0.000	0.000	0.000
221	B	237	TYR	0	0.004	0.016	20.327	0.013	0.013	0.000	0.000	0.000	0.000
222	B	238	ASN	0	-0.019	-0.002	20.148	-0.013	-0.013	0.000	0.000	0.000	0.000
223	B	239	TYR	0	0.004	-0.010	14.200	-0.046	-0.046	0.000	0.000	0.000	0.000
224	B	240	GLU	-1	-0.885	-0.896	17.173	-0.259	-0.259	0.000	0.000	0.000	0.000
225	B	241	PRO	0	-0.029	0.007	18.940	-0.007	-0.007	0.000	0.000	0.000	0.000
226	B	242	LEU	0	-0.008	-0.013	16.478	-0.019	-0.019	0.000	0.000	0.000	0.000
227	B	243	THR	0	0.006	-0.016	19.119	0.036	0.036	0.000	0.000	0.000	0.000
228	B	244	GLN	0	-0.007	-0.022	19.765	-0.010	-0.010	0.000	0.000	0.000	0.000
229	B	245	ASP	-1	-0.881	-0.938	18.922	-0.316	-0.316	0.000	0.000	0.000	0.000
230	B	246	HIS	0	0.067	0.020	15.928	-0.022	-0.022	0.000	0.000	0.000	0.000
231	B	247	VAL	0	-0.055	-0.028	15.719	-0.038	-0.038	0.000	0.000	0.000	0.000
232	B	248	ASP	-1	-0.856	-0.921	17.118	-0.263	-0.263	0.000	0.000	0.000	0.000
233	B	249	ILE	0	-0.022	-0.002	13.083	-0.021	-0.021	0.000	0.000	0.000	0.000
234	B	250	LEU	0	-0.036	-0.021	10.584	-0.066	-0.066	0.000	0.000	0.000	0.000
235	B	251	GLY	0	0.017	0.006	13.469	0.009	0.009	0.000	0.000	0.000	0.000
236	B	252	PRO	0	-0.026	-0.024	12.139	0.029	0.029	0.000	0.000	0.000	0.000
237	B	253	LEU	0	0.043	0.023	7.778	0.022	0.022	0.000	0.000	0.000	0.000
238	B	254	SER	0	-0.049	-0.023	11.398	0.064	0.064	0.000	0.000	0.000	0.000
239	B	255	ALA	0	-0.017	-0.013	14.692	0.042	0.042	0.000	0.000	0.000	0.000
240	B	256	GLN	0	-0.047	-0.017	8.160	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	257	THR	0	-0.032	-0.032	10.819	0.049	0.049	0.000	0.000	0.000	0.000
242	B	258	GLY	0	-0.013	0.006	13.772	0.036	0.036	0.000	0.000	0.000	0.000
243	B	259	ILE	0	0.001	0.017	14.330	0.019	0.019	0.000	0.000	0.000	0.000
244	B	260	ALA	0	0.035	0.048	15.954	-0.036	-0.036	0.000	0.000	0.000	0.000
245	B	261	VAL	0	0.080	0.037	15.311	0.003	0.003	0.000	0.000	0.000	0.000
246	B	262	LEU	0	-0.007	-0.018	17.026	-0.007	-0.007	0.000	0.000	0.000	0.000
247	B	263	ASP	-1	-0.918	-0.968	19.111	-0.164	-0.164	0.000	0.000	0.000	0.000
248	B	264	MET	0	0.043	0.038	11.502	0.010	0.010	0.000	0.000	0.000	0.000
249	B	265	CYS	0	-0.054	-0.023	15.838	-0.018	-0.018	0.000	0.000	0.000	0.000
250	B	266	ALA	0	-0.041	-0.004	17.695	0.005	0.005	0.000	0.000	0.000	0.000
251	B	267	SER	0	0.021	-0.001	15.485	0.011	0.011	0.000	0.000	0.000	0.000
252	B	268	LEU	0	-0.021	-0.008	13.491	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	269	LYS	1	0.862	0.914	16.219	0.166	0.166	0.000	0.000	0.000	0.000
254	B	270	GLU	-1	-0.898	-0.940	19.617	-0.135	-0.135	0.000	0.000	0.000	0.000
255	B	271	LEU	0	0.007	-0.001	13.269	0.001	0.001	0.000	0.000	0.000	0.000
256	B	272	LEU	0	-0.109	-0.042	16.832	-0.008	-0.008	0.000	0.000	0.000	0.000
257	B	273	GLN	0	-0.111	-0.059	18.941	0.018	0.018	0.000	0.000	0.000	0.000
258	B	274	ASN	0	-0.035	-0.022	19.021	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	275	GLY	0	-0.022	0.014	17.233	0.010	0.010	0.000	0.000	0.000	0.000
260	B	276	MET	0	-0.029	-0.021	12.438	0.009	0.009	0.000	0.000	0.000	0.000
261	B	277	NME	0	0.007	0.008	16.819	0.028	0.028	0.000	0.000	0.000	0.000
262	B	283	ACE	0	0.030	0.006	3.130	-0.203	0.020	0.021	-0.080	-0.164	0.000
263	B	284	SER	0	-0.045	-0.029	4.019	0.023	0.019	-0.001	-0.004	0.009	0.000
264	B	285	ALA	0	0.024	0.007	7.215	0.147	0.147	0.000	0.000	0.000	0.000
265	B	286	LEU	0	-0.045	-0.011	9.996	0.094	0.094	0.000	0.000	0.000	0.000
266	B	287	LEU	0	0.002	0.003	9.112	-0.147	-0.147	0.000	0.000	0.000	0.000
267	B	288	GLU	-1	-0.782	-0.876	4.410	-1.311	-1.246	-0.001	-0.007	-0.056	0.000
268	B	289	ASP	-1	-0.709	-0.825	7.610	-0.592	-0.592	0.000	0.000	0.000	0.000
269	B	290	GLU	-1	-0.915	-0.956	7.777	-0.450	-0.450	0.000	0.000	0.000	0.000
270	B	291	PHE	0	0.006	-0.001	2.723	-3.418	-2.369	6.283	-1.406	-5.926	-0.012
271	B	292	THR	0	-0.063	-0.050	5.463	0.164	0.164	0.000	0.000	0.000	0.000
272	B	293	PRO	0	0.057	0.001	6.242	-0.383	-0.383	0.000	0.000	0.000	0.000
273	B	294	PHE	0	-0.030	-0.013	7.463	-0.116	-0.116	0.000	0.000	0.000	0.000
274	B	295	ASP	-1	-0.779	-0.864	5.087	-1.158	-1.158	0.000	0.000	0.000	0.000
275	B	296	VAL	0	-0.046	-0.010	2.852	-1.703	-0.590	0.211	-0.304	-1.019	0.000
276	B	297	VAL	0	-0.087	-0.032	3.923	-0.406	-0.110	-0.001	-0.081	-0.214	0.000
277	B	298	ARG	0	-0.026	0.006	4.777	-0.896	-0.744	-0.001	-0.005	-0.146	0.000
278	B	301	HOH	0	0.036	0.023	24.237	0.003	0.003	0.000	0.000	0.000	0.000
279	B	303	HOH	0	-0.052	-0.040	32.726	0.000	0.000	0.000	0.000	0.000	0.000
280	B	304	HOH	0	-0.055	-0.043	22.800	0.002	0.002	0.000	0.000	0.000	0.000
281	B	305	HOH	0	-0.059	-0.054	11.218	0.019	0.019	0.000	0.000	0.000	0.000
282	B	306	HOH	0	-0.038	-0.038	14.057	0.024	0.024	0.000	0.000	0.000	0.000
283	B	308	HOH	0	-0.060	-0.040	28.043	-0.003	-0.003	0.000	0.000	0.000	0.000
284	B	312	HOH	0	0.002	-0.002	28.184	0.001	0.001	0.000	0.000	0.000	0.000
285	B	313	HOH	0	-0.048	-0.031	6.491	-0.144	-0.144	0.000	0.000	0.000	0.000
286	B	314	HOH	0	-0.024	-0.017	31.309	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE )