FMO DATABASE

FMODB ID: JMG79

Calculation Name: 5RGK-A-Xray170

Preferred Name:
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Target Type:
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Ligand Name: 2-fluoro-n-[2-(pyridin-4-yl)ethyl]benzamide

ligand 3-letter code: U0V

PDB ID: 5RGK

Chain ID: A

ChEMBL ID:
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UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4436149.629382
FMO2-HF: Nuclear repulsion	4311911.029115
FMO2-HF: Total energy	-124238.600266
FMO2-MP2: Total energy	-124588.322443

3D Structure

Snapshot

Ligand structure

U0V

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.
-70.196	-53.646	28.762	-14.872	-30.439	0.005

Interactive mode: IFIE and PIEDA for fragment #335(A:404:U0V )

Summations of interaction energy for fragment #335(A:404:U0V )

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.
-70.196	-53.646	28.762	-14.872	-30.439	-0.005

Interaction energy analysis for fragmet #335(A:404:U0V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : 0.006

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	1	SER	0	0.022	0.014	33.400	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.059	-0.025	30.527	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.014	-0.008	25.201	0.014	0.014	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.932	0.957	22.647	0.018	0.018	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.906	0.965	17.426	0.001	0.001	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	-0.001	20.114	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.037	0.023	17.270	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.018	-0.022	19.158	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.004	19.991	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.037	17.965	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.035	19.811	0.054	0.054	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.927	0.950	22.480	-0.371	-0.371	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.047	0.027	16.394	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.834	-0.898	18.300	0.647	0.647	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.075	-0.023	19.333	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.020	18.947	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.052	0.013	12.989	0.047	0.047	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.001	15.709	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	-0.009	13.724	0.289	0.289	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.026	-0.026	12.897	-0.196	-0.196	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.030	0.017	12.706	0.257	0.257	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.056	-0.015	13.783	-0.221	-0.221	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	0.001	14.226	0.073	0.073	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.011	11.964	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.013	0.021	8.477	0.320	0.320	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.007	-0.004	10.117	-0.292	-0.292	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.069	-0.038	7.093	0.570	0.570	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.017	8.479	-0.828	-0.828	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.002	10.891	0.110	0.110	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.001	13.619	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.012	16.094	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.006	19.702	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.874	22.330	0.493	0.493	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.922	-0.953	24.823	0.512	0.512	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.034	-0.019	20.126	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.006	16.351	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	0.009	15.546	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.008	11.500	0.068	0.068	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.051	0.034	7.385	-0.222	-0.222	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.825	0.889	10.070	-0.947	-0.947	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.072	-0.057	4.721	-0.524	-0.439	0.000	-0.002	-0.083	0.000
42	A	42	VAL	0	0.008	0.007	9.722	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.069	-0.055	10.634	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.103	-0.031	10.448	-0.164	-0.164	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.024	0.022	10.989	0.212	0.212	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.005	-0.039	7.958	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.855	-0.925	9.220	0.621	0.621	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.815	-0.903	12.683	0.562	0.562	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.012	-0.003	7.055	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.010	0.023	10.922	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.091	-0.037	12.880	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.024	0.052	12.384	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.026	15.517	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.034	10.980	0.046	0.046	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.888	-0.948	17.132	0.524	0.524	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.923	-0.968	20.747	0.350	0.350	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.049	-0.032	15.356	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.006	-0.013	17.569	0.030	0.030	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.019	0.003	19.724	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.877	0.946	21.347	-0.405	-0.405	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.904	0.973	17.003	-0.790	-0.790	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.008	-0.018	21.517	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.057	0.042	22.206	0.075	0.075	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.046	22.467	0.040	0.040	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.023	-0.004	20.027	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	-0.003	15.872	0.066	0.066	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.018	0.020	17.948	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.014	17.324	0.131	0.131	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.032	-0.016	18.181	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.082	0.040	18.668	0.092	0.092	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.016	20.388	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	-0.020	21.333	0.092	0.092	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.015	0.005	23.800	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.049	-0.022	21.543	0.098	0.098	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.035	0.025	21.317	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.924	0.967	23.660	-0.396	-0.396	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.021	20.944	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.070	-0.055	24.145	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.021	-0.010	24.717	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.884	0.931	20.208	-0.563	-0.563	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.029	-0.012	20.700	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.055	0.053	16.919	0.105	0.105	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.017	17.924	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.016	17.219	0.032	0.032	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.029	-0.009	11.983	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.019	12.298	0.207	0.207	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.016	14.150	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.952	16.084	-0.579	-0.579	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.027	16.469	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.988	1.011	20.179	-0.438	-0.438	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.013	-0.019	22.079	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.902	-0.953	24.829	0.429	0.429	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.017	26.917	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	-0.002	26.192	0.040	0.040	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.025	22.234	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	0.000	25.637	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.948	24.604	-0.551	-0.551	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.009	0.000	24.544	0.042	0.042	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	-0.004	23.147	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.893	0.920	26.271	-0.298	-0.298	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.047	22.821	0.032	0.032	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.951	0.970	23.700	-0.400	-0.400	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.016	19.909	0.058	0.058	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	-0.003	20.546	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.896	16.955	-0.584	-0.584	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.026	16.004	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.061	0.021	19.812	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.011	0.000	18.618	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.016	0.000	18.808	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.040	-0.015	19.795	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.037	-0.040	17.382	0.050	0.050	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.011	-0.003	11.746	0.033	0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.012	-0.003	15.346	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.023	0.016	8.940	0.122	0.122	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.015	0.024	12.357	-0.180	-0.180	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.029	8.674	0.314	0.314	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.022	0.005	9.603	-0.461	-0.461	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.017	0.011	6.268	0.549	0.549	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.012	-0.001	11.054	-0.219	-0.219	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.019	0.008	12.600	-0.229	-0.229	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.030	14.321	-0.217	-0.217	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.014	-0.014	13.905	0.154	0.154	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.092	-0.035	11.280	-0.137	-0.137	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.037	0.005	12.968	-0.185	-0.185	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.010	13.044	0.176	0.176	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.000	7.350	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	0.022	13.940	0.177	0.177	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.007	0.019	10.964	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.000	-0.010	13.618	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.035	13.357	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.825	13.267	-0.102	-0.102	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.014	15.914	0.069	0.069	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.036	0.010	14.605	0.106	0.106	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.019	-0.026	15.147	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.039	-0.025	10.366	0.138	0.138	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.001	-0.009	8.165	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.920	0.966	8.519	0.249	0.249	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.015	6.814	0.078	0.078	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.060	-0.042	6.143	-0.832	-0.832	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.005	-0.010	2.222	-0.001	0.445	2.347	-0.888	-1.905	0.003
141	A	141	LEU	0	0.043	0.034	2.593	-8.810	-6.575	2.868	-1.481	-3.622	-0.013
142	A	142	ASN	0	0.111	0.055	2.236	-5.626	-1.969	5.762	-2.683	-6.736	0.016
143	A	143	GLY	0	-0.002	0.003	3.220	-2.002	-2.089	0.080	0.578	-0.571	0.001
144	A	144	SER	0	0.019	0.005	3.850	-0.612	-0.102	0.016	-0.152	-0.374	0.001
145	A	145	CYS	0	-0.019	0.011	2.951	-1.040	-0.588	1.108	-0.407	-1.152	0.002
146	A	146	GLY	0	0.054	0.005	5.243	-0.899	-0.869	0.000	-0.004	-0.026	0.000
147	A	147	SER	0	-0.048	-0.027	7.978	-0.735	-0.735	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.027	9.710	0.220	0.220	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.019	12.238	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.021	-0.029	13.742	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.021	0.000	17.466	-0.082	-0.082	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.023	20.666	0.033	0.033	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.937	-0.951	23.831	0.260	0.260	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.064	0.027	27.447	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.878	-0.932	28.423	0.325	0.325	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.062	-0.021	25.949	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.017	-0.015	20.572	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	0.000	22.140	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.008	16.882	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.021	0.012	15.554	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.044	0.009	6.981	-0.366	-0.366	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.046	9.482	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.002	-0.006	2.002	-13.954	-16.212	9.013	-2.998	-3.758	0.037
164	A	164	HIS	0	-0.006	0.003	5.503	0.048	0.048	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.025	-0.004	2.885	-1.259	-0.373	0.150	-0.387	-0.649	0.000
166	A	166	GLU	-1	-0.866	-0.943	2.452	-31.234	-23.063	7.147	-5.596	-9.722	-0.054
167	A	167	LEU	0	-0.022	-0.001	4.520	-1.526	-1.291	0.007	-0.075	-0.167	0.000
168	A	168	PRO	0	0.020	-0.006	7.618	-0.879	-0.879	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.023	-0.011	8.702	-0.232	-0.232	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.009	0.015	6.239	0.165	0.165	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	0.000	6.749	0.190	0.190	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.013	0.000	3.059	0.314	1.395	0.120	-0.335	-0.866	-0.001
173	A	173	ALA	0	0.054	0.022	6.243	-0.802	-0.802	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	0.000	7.048	1.250	1.250	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.010	9.406	-0.360	-0.360	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.753	-0.863	12.531	0.908	0.908	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.031	14.721	0.123	0.123	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.969	-0.970	16.598	0.528	0.528	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.012	-0.009	14.413	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.004	-0.002	14.963	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	0.004	8.783	0.087	0.087	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.077	-0.041	13.317	-0.255	-0.255	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.032	-0.003	14.037	0.042	0.042	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.033	-0.016	15.643	0.042	0.042	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.036	-0.005	11.091	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.008	12.124	0.057	0.057	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.708	-0.817	8.895	1.081	1.081	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.855	0.896	9.838	-0.173	-0.173	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	0.006	7.289	0.146	0.146	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.001	-0.014	9.614	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.017	-0.008	11.447	-0.149	-0.149	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.023	0.010	10.339	0.212	0.212	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	0.002	12.842	-0.122	-0.122	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.012	13.033	0.131	0.131	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.010	15.052	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.010	17.367	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.832	-0.908	15.272	-0.095	-0.095	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.045	-0.066	18.082	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.002	0.001	20.114	0.014	0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	-0.006	18.690	0.021	0.021	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.022	22.966	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.005	25.822	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	0.005	21.194	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.017	24.512	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.010	26.287	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.019	26.928	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.002	-0.002	25.383	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.004	27.631	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.032	30.845	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.037	0.021	28.938	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	0.002	30.515	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.006	0.012	31.951	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	-0.004	33.419	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.084	-0.057	31.678	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.032	-0.011	34.467	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.795	-0.879	32.043	-0.077	-0.077	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.845	0.888	35.127	0.017	0.017	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.042	-0.024	32.524	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.005	-0.006	33.407	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.016	36.630	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	0.011	38.969	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.944	41.484	0.049	0.049	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.015	41.123	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.009	41.523	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.052	-0.043	37.778	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.027	40.515	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.031	35.303	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	-0.013	36.753	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.881	38.004	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.035	0.012	30.928	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.000	32.890	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.038	0.003	33.380	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	-0.003	32.910	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.005	29.693	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.011	29.172	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.966	29.481	0.142	0.142	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.051	-0.050	28.098	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	0.006	23.833	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.002	-0.009	24.180	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.883	-0.892	23.526	0.037	0.037	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.004	0.007	26.347	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.030	-0.011	29.273	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	0.004	30.988	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.020	-0.018	33.428	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.832	-0.907	32.377	0.118	0.118	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.024	-0.013	27.442	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.023	31.776	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.828	-0.909	35.091	0.078	0.078	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.030	29.382	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.048	-0.025	30.227	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.029	33.582	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.022	34.812	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.011	30.712	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.049	35.370	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.008	38.109	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.030	0.002	36.728	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.065	-0.048	36.534	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.010	39.634	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.008	38.255	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.073	0.072	39.088	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.026	34.926	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.025	-0.024	36.725	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.817	-0.899	38.875	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.016	33.787	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.031	34.272	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.021	35.348	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.011	-0.007	35.781	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.017	-0.005	29.180	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.890	0.936	32.737	0.048	0.048	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.917	-0.976	34.839	-0.096	-0.096	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.041	-0.013	31.200	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.023	28.375	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.063	-0.022	31.640	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.043	-0.020	34.836	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.009	0.016	31.407	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.031	-0.021	28.528	0.021	0.021	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.052	-0.024	32.174	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.003	0.002	31.941	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.881	0.956	32.856	0.132	0.132	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.005	-0.012	28.790	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.010	28.850	0.014	0.014	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	-0.001	27.459	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.035	-0.007	26.515	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.017	23.060	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.011	-0.005	24.880	0.016	0.016	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.012	20.182	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.017	24.759	0.026	0.026	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.776	-0.832	20.471	-0.152	-0.152	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.830	19.304	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.817	-0.903	15.041	0.136	0.136	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.018	19.399	0.039	0.039	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.020	0.022	22.007	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.003	24.364	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.015	26.335	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.778	-0.853	22.072	0.254	0.254	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.001	25.478	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.015	28.093	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.930	0.968	23.845	-0.269	-0.269	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.024	-0.006	24.589	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.091	-0.054	28.478	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.070	-0.021	31.859	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.010	0.009	31.179	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.049	-0.030	29.648	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.938	-0.963	29.394	0.255	0.255	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.006	-0.048	19.205	0.020	0.020	0.000	0.000	0.000	0.000
306	A	534	HOH	0	-0.004	-0.021	12.469	0.033	0.033	0.000	0.000	0.000	0.000
307	A	545	HOH	0	-0.022	-0.015	9.014	-0.206	-0.206	0.000	0.000	0.000	0.000
308	A	557	HOH	0	-0.012	-0.018	22.070	0.007	0.007	0.000	0.000	0.000	0.000
309	A	565	HOH	0	-0.053	-0.035	23.111	0.001	0.001	0.000	0.000	0.000	0.000
310	A	567	HOH	0	0.033	0.018	24.598	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	574	HOH	0	-0.013	-0.018	19.979	0.008	0.008	0.000	0.000	0.000	0.000
312	A	582	HOH	0	0.023	0.023	31.989	0.005	0.005	0.000	0.000	0.000	0.000
313	A	586	HOH	0	-0.053	-0.044	43.043	0.000	0.000	0.000	0.000	0.000	0.000
314	A	597	HOH	0	-0.008	-0.028	26.834	0.011	0.011	0.000	0.000	0.000	0.000
315	A	599	HOH	0	-0.020	-0.023	12.593	0.017	0.017	0.000	0.000	0.000	0.000
316	A	609	HOH	0	-0.033	-0.033	9.094	0.011	0.011	0.000	0.000	0.000	0.000
317	A	614	HOH	0	-0.035	-0.025	23.925	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	617	HOH	0	-0.008	-0.012	11.581	0.147	0.147	0.000	0.000	0.000	0.000
319	A	622	HOH	0	-0.004	-0.018	23.466	0.008	0.008	0.000	0.000	0.000	0.000
320	A	629	HOH	0	-0.003	-0.011	20.945	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	632	HOH	0	0.015	0.014	18.583	0.023	0.023	0.000	0.000	0.000	0.000
322	A	639	HOH	0	0.001	0.002	23.308	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	643	HOH	0	-0.020	-0.016	24.034	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	649	HOH	0	0.009	0.003	15.371	0.043	0.043	0.000	0.000	0.000	0.000
325	A	650	HOH	0	0.019	-0.005	13.378	-0.043	-0.043	0.000	0.000	0.000	0.000
326	A	657	HOH	0	0.010	0.006	14.590	0.005	0.005	0.000	0.000	0.000	0.000
327	A	660	HOH	0	0.015	0.018	16.863	0.042	0.042	0.000	0.000	0.000	0.000
328	A	678	HOH	0	0.000	0.002	43.209	0.001	0.001	0.000	0.000	0.000	0.000
329	A	702	HOH	0	0.013	0.011	25.431	0.010	0.010	0.000	0.000	0.000	0.000
330	A	704	HOH	0	0.034	0.023	28.679	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	714	HOH	0	0.034	0.019	40.579	0.000	0.000	0.000	0.000	0.000	0.000
332	A	715	HOH	0	0.026	0.015	41.100	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	719	HOH	0	0.023	0.014	26.771	0.001	0.001	0.000	0.000	0.000	0.000
334	A	793	HOH	0	-0.003	-0.001	2.900	-1.087	0.020	0.144	-0.442	-0.808	0.003

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Interactive mode: IFIE and PIEDA for fragment #335(A:404:U0V )