FMO DATABASE

FMODB ID: 9YVZ2

Calculation Name: 5RGK-A-Xray108

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: 2020-06-05

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	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	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4436510.445548
FMO2-HF: Nuclear repulsion	4312270.950177
FMO2-HF: Total energy	-124239.495371
FMO2-MP2: Total energy	-124589.24922

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.
-77.794	-66.823	38.049	-17.455	-31.564	-0.018

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.
-77.794	-66.823	38.049	-17.455	-31.564	0.018

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 : 0.018 / q_NPA : 0.031

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	0.020	33.498	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.076	-0.039	30.584	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.017	-0.003	25.141	0.017	0.017	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.957	23.172	0.133	0.133	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.907	0.964	17.201	0.192	0.192	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	0.004	20.181	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.024	17.331	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.013	19.244	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	-0.001	20.091	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.021	18.143	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.048	0.039	19.922	0.062	0.062	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.852	0.920	22.431	-0.342	-0.342	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.025	16.324	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.834	-0.904	18.128	0.599	0.599	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.055	-0.012	19.160	0.035	0.035	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.018	18.625	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.024	12.601	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	-0.002	15.270	-0.119	-0.119	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.018	-0.016	13.327	0.239	0.239	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.025	12.501	-0.205	-0.205	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.020	0.006	12.267	0.291	0.291	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.017	13.440	-0.259	-0.259	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.006	0.004	14.071	0.131	0.131	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.012	-0.009	11.961	-0.162	-0.162	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.024	0.012	8.289	0.384	0.384	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	0.000	9.792	-0.374	-0.374	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.051	-0.028	6.809	0.608	0.608	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.050	-0.025	7.860	-0.892	-0.892	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.006	10.548	0.136	0.136	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.002	13.278	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.011	15.809	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.008	19.392	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.776	-0.875	22.089	0.523	0.523	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.895	-0.934	24.539	0.546	0.546	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	-0.010	20.030	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.005	16.015	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.015	0.014	15.466	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	-0.006	11.370	0.058	0.058	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.030	7.259	-0.242	-0.242	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.896	10.093	-1.130	-1.130	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.038	-0.047	4.868	-0.425	-0.425	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.010	9.699	0.113	0.113	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.068	-0.049	10.510	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.092	-0.035	10.553	-0.262	-0.262	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.000	-0.011	11.038	0.297	0.297	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.016	-0.039	7.734	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.825	-0.899	9.201	1.456	1.456	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.800	-0.892	12.578	1.001	1.001	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.012	-0.001	7.525	-0.211	-0.211	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.021	11.004	-0.240	-0.240	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.101	-0.070	12.874	-0.244	-0.244	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.042	12.695	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.014	-0.013	15.876	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.033	11.328	0.066	0.066	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.859	-0.938	17.394	0.669	0.669	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.898	-0.937	20.984	0.514	0.514	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.050	-0.036	15.541	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.004	-0.008	17.617	0.030	0.030	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.023	-0.001	19.802	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.875	0.948	21.396	-0.591	-0.591	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.872	0.962	16.525	-1.152	-1.152	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.013	-0.013	21.440	-0.071	-0.071	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.025	22.023	0.087	0.087	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.056	0.046	22.207	0.036	0.036	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.021	-0.012	19.847	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.005	-0.004	15.736	0.094	0.094	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.014	17.586	-0.091	-0.091	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.026	16.894	0.145	0.145	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.046	-0.025	17.692	-0.110	-0.110	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.082	0.041	18.144	0.092	0.092	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.017	19.831	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	-0.013	20.742	0.096	0.096	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.003	23.200	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.002	0.010	21.078	0.103	0.103	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.031	0.022	20.982	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.912	0.962	23.254	-0.445	-0.445	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.020	20.548	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.071	-0.053	23.856	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.002	24.522	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.874	0.944	20.150	-0.700	-0.700	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	0.001	20.664	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.024	0.030	17.046	0.127	0.127	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.023	18.062	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.025	-0.011	17.427	0.039	0.039	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.029	0.000	12.414	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.023	0.022	12.508	0.235	0.235	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.041	-0.024	14.162	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.951	16.025	-0.642	-0.642	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.018	-0.027	16.264	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.905	0.963	20.005	-0.527	-0.527	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.013	21.772	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.885	-0.951	24.543	0.482	0.482	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.018	26.546	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.038	0.002	25.855	0.043	0.043	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.012	21.983	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.000	25.275	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.856	0.922	23.853	-0.574	-0.574	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.013	0.000	24.300	0.039	0.039	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	-0.004	23.081	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.887	0.909	26.054	-0.279	-0.279	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.046	22.619	0.026	0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.950	0.969	23.675	-0.379	-0.379	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.012	19.760	0.054	0.054	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	0.001	20.593	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.899	17.202	-0.549	-0.549	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.022	15.942	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.065	0.023	19.836	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.005	0.003	18.624	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.031	0.005	18.818	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.047	-0.008	19.880	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.036	17.433	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.007	0.003	11.877	0.045	0.045	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.000	0.009	15.416	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.013	8.968	0.135	0.135	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.016	0.022	12.453	-0.193	-0.193	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.040	8.738	0.346	0.346	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.037	0.003	9.487	-0.498	-0.498	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.041	0.016	6.517	0.608	0.608	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.012	0.003	10.475	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.012	12.009	-0.231	-0.231	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.026	13.703	-0.226	-0.226	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.013	13.664	0.142	0.142	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.098	-0.047	11.321	-0.127	-0.127	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.001	13.061	-0.199	-0.199	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.010	13.153	0.187	0.187	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	-0.009	7.319	-0.147	-0.147	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.006	0.010	14.024	0.187	0.187	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.005	10.999	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.013	0.002	13.668	0.028	0.028	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.008	0.033	13.306	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.717	0.807	13.284	0.147	0.147	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.011	15.904	0.079	0.079	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.046	0.008	14.576	0.107	0.107	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.027	15.126	0.024	0.024	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.038	-0.021	10.291	0.113	0.113	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.006	8.202	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.946	8.505	0.387	0.387	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.013	0.004	6.861	0.197	0.197	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.057	-0.035	6.189	-0.924	-0.924	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.009	0.003	2.283	-0.173	0.789	1.723	-0.820	-1.865	0.004
141	A	141	LEU	0	0.046	0.037	2.735	-8.864	-6.475	2.599	-1.402	-3.587	-0.010
142	A	142	ASN	0	0.103	0.047	2.363	-4.598	0.913	3.251	-2.477	-6.285	0.015
143	A	143	GLY	0	0.003	0.010	3.292	-1.648	-2.130	0.087	1.097	-0.701	0.001
144	A	144	SER	0	0.020	0.008	3.614	-0.744	-0.103	0.030	-0.208	-0.464	0.001
145	A	145	CYS	0	-0.027	0.006	2.718	-1.029	-1.171	2.328	-0.671	-1.515	0.001
146	A	146	GLY	0	0.054	0.010	4.909	-0.925	-0.881	0.000	-0.011	-0.032	0.000
147	A	147	SER	0	-0.041	-0.019	7.754	-0.790	-0.790	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.029	-0.027	9.595	0.202	0.202	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.023	12.175	-0.108	-0.108	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.032	13.828	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.010	17.553	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.056	-0.024	20.749	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.951	23.922	0.228	0.228	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.061	0.027	27.534	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.870	-0.922	28.461	0.305	0.305	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.016	-0.001	26.036	0.028	0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.004	-0.004	20.460	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.001	22.134	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.010	16.868	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.020	15.627	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.018	0.014	6.988	-0.373	-0.373	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.025	0.042	9.603	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.007	-0.019	1.903	-14.396	-19.307	12.785	-3.787	-4.087	0.041
164	A	164	HIS	0	-0.003	0.010	5.738	0.283	0.283	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.028	-0.006	3.491	-0.417	0.184	0.027	-0.201	-0.427	0.001
166	A	166	GLU	-1	-0.860	-0.936	2.453	-34.221	-26.803	6.152	-5.122	-8.447	-0.054
167	A	167	LEU	0	-0.017	-0.002	4.567	-0.880	-0.687	0.004	-0.061	-0.136	0.000
168	A	168	PRO	0	0.015	-0.008	7.008	-1.132	-1.132	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.023	-0.012	8.195	-0.279	-0.279	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.013	0.016	6.018	0.244	0.244	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	-0.003	6.681	0.213	0.213	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.001	-0.003	3.025	0.523	1.593	0.135	-0.325	-0.880	-0.002
173	A	173	ALA	0	0.051	0.025	6.211	-0.546	-0.546	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.003	7.248	1.207	1.207	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.006	9.664	-0.340	-0.340	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.844	12.836	0.889	0.889	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.021	14.842	0.137	0.137	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.973	-0.973	16.690	0.548	0.548	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.010	-0.006	14.639	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.014	15.292	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.062	0.011	9.164	0.086	0.086	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.024	13.383	-0.246	-0.246	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.005	14.269	0.019	0.019	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.037	-0.017	15.908	0.063	0.063	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	-0.006	11.651	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.016	12.719	0.082	0.082	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.779	9.450	1.324	1.324	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.880	0.945	10.359	-0.385	-0.385	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	0.008	7.355	0.244	0.244	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.006	-0.021	9.578	-0.070	-0.070	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.017	-0.004	11.175	-0.194	-0.194	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.023	0.014	11.041	0.184	0.184	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.006	12.342	-0.192	-0.192	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.021	0.010	12.921	0.151	0.151	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.010	14.974	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.008	17.299	-0.077	-0.077	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.812	-0.883	15.846	-0.362	-0.362	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.037	18.033	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.010	20.087	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.007	18.572	0.037	0.037	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.026	22.960	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.009	25.862	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	0.001	21.162	0.025	0.025	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.025	24.538	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.008	26.295	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.020	26.946	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.001	25.528	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.003	27.659	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.033	30.865	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.018	28.967	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.005	30.502	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.013	31.983	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.002	0.001	33.371	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.064	-0.039	31.727	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.036	-0.013	34.512	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.817	-0.895	32.160	-0.166	-0.166	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.841	0.889	35.154	0.072	0.072	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.023	-0.015	32.532	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	0.000	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.011	36.633	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	0.007	38.947	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.951	41.483	0.091	0.091	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.040	-0.013	41.244	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	-0.007	41.527	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.042	37.731	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.031	0.018	40.485	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.035	35.253	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	-0.001	36.734	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.820	-0.878	37.975	-0.109	-0.109	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.018	30.954	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.025	0.001	32.970	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.025	0.007	33.345	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.007	-0.006	32.965	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.003	29.699	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.010	29.133	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.892	0.961	29.431	0.214	0.214	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.077	-0.065	28.103	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.025	0.002	23.816	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.018	-0.003	24.141	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.868	-0.897	23.546	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.009	0.004	26.324	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.022	-0.010	29.261	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	-0.002	31.120	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.010	-0.030	33.425	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.860	-0.921	32.306	0.067	0.067	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.002	0.003	27.594	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.013	31.790	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.828	-0.903	35.106	0.037	0.037	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.061	-0.031	29.495	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.022	30.190	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.033	33.611	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.021	34.873	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.008	30.688	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.041	-0.028	35.410	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.004	-0.005	38.141	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.072	-0.019	36.703	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.043	36.550	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.010	39.671	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.003	38.285	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.071	0.066	39.111	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.026	34.859	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.011	36.732	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.789	-0.876	38.878	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.015	0.015	33.755	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.035	34.270	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.022	35.338	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.013	-0.014	35.765	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.004	29.052	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.857	0.934	32.720	0.100	0.100	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.844	-0.939	34.819	-0.163	-0.163	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.006	31.187	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.016	28.316	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.054	-0.018	31.611	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.050	34.801	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.038	0.035	31.379	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.021	28.039	0.030	0.030	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.095	-0.043	32.156	0.010	0.010	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.004	0.005	31.923	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.883	0.957	32.848	0.207	0.207	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.013	28.497	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.001	0.017	28.861	0.022	0.022	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	-0.002	27.539	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.042	-0.011	26.545	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	-0.030	22.882	-0.048	-0.048	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.003	24.875	0.026	0.026	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.013	20.131	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.023	24.748	0.030	0.030	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.777	-0.826	20.517	-0.342	-0.342	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.811	19.333	-0.186	-0.186	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.794	-0.875	15.171	-0.114	-0.114	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.016	19.425	0.041	0.041	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	0.022	21.975	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.004	24.403	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.020	0.015	26.290	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.728	-0.805	22.155	0.154	0.154	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	0.000	25.537	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.024	28.145	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.899	0.970	23.544	-0.188	-0.188	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.007	-0.023	24.417	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.096	-0.057	28.548	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.060	-0.042	31.923	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.029	0.001	31.259	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.059	-0.035	29.703	0.008	0.008	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.922	-0.956	29.482	0.209	0.209	0.000	0.000	0.000	0.000
305	A	503	HOH	0	0.005	-0.024	18.894	0.025	0.025	0.000	0.000	0.000	0.000
306	A	534	HOH	0	-0.009	-0.029	12.332	0.048	0.048	0.000	0.000	0.000	0.000
307	A	545	HOH	0	-0.025	-0.020	8.337	-0.237	-0.237	0.000	0.000	0.000	0.000
308	A	557	HOH	0	-0.023	-0.030	21.605	0.009	0.009	0.000	0.000	0.000	0.000
309	A	565	HOH	0	-0.058	-0.051	22.652	0.006	0.006	0.000	0.000	0.000	0.000
310	A	567	HOH	0	-0.003	-0.002	23.035	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	574	HOH	0	-0.023	-0.035	20.133	0.010	0.010	0.000	0.000	0.000	0.000
312	A	582	HOH	0	-0.013	0.002	32.482	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	586	HOH	0	-0.044	-0.032	42.927	0.002	0.002	0.000	0.000	0.000	0.000
314	A	597	HOH	0	-0.007	-0.026	26.630	0.013	0.013	0.000	0.000	0.000	0.000
315	A	599	HOH	0	-0.038	-0.045	12.786	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	609	HOH	0	-0.041	-0.042	9.505	0.037	0.037	0.000	0.000	0.000	0.000
317	A	614	HOH	0	-0.010	-0.006	22.978	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	617	HOH	0	-0.014	-0.023	11.809	0.133	0.133	0.000	0.000	0.000	0.000
319	A	622	HOH	0	-0.024	-0.049	23.572	0.006	0.006	0.000	0.000	0.000	0.000
320	A	629	HOH	0	-0.009	-0.008	20.981	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	632	HOH	0	-0.026	-0.032	18.455	0.031	0.031	0.000	0.000	0.000	0.000
322	A	639	HOH	0	-0.009	-0.012	23.142	0.002	0.002	0.000	0.000	0.000	0.000
323	A	643	HOH	0	-0.022	-0.018	22.781	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	649	HOH	0	0.006	-0.007	15.783	0.037	0.037	0.000	0.000	0.000	0.000
325	A	650	HOH	0	-0.006	-0.046	13.549	-0.053	-0.053	0.000	0.000	0.000	0.000
326	A	657	HOH	0	0.001	-0.006	14.917	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	660	HOH	0	0.005	0.001	16.610	0.041	0.041	0.000	0.000	0.000	0.000
328	A	678	HOH	0	-0.021	-0.017	43.186	0.002	0.002	0.000	0.000	0.000	0.000
329	A	702	HOH	0	-0.001	0.000	24.810	0.006	0.006	0.000	0.000	0.000	0.000
330	A	704	HOH	0	0.030	0.024	28.378	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	714	HOH	0	0.034	0.019	40.865	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	715	HOH	0	0.004	-0.007	40.599	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	719	HOH	0	0.013	0.002	27.410	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	793	HOH	0	-0.020	-0.018	1.870	-8.191	-10.514	8.928	-3.467	-3.138	0.020

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