FMO DATABASE

FMODB ID: YQ552

Calculation Name: 7AQJ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: triglycidyl isocyanurate

ligand 3-letter code: RV8

PDB ID: 7AQJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-01

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	327
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4411600.830513
FMO2-HF: Nuclear repulsion	4287315.104633
FMO2-HF: Total energy	-124285.72588
FMO2-MP2: Total energy	-124635.431265

3D Structure

Snapshot

Ligand structure

RV8

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.
-68.849	-47.817	25.826	-12.347	-34.509	-0.025

Interactive mode: IFIE and PIEDA for fragment #327(A:402:RV8 )

Summations of interaction energy for fragment #327(A:402:RV8 )

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.
-68.849	-47.817	25.826	-12.347	-34.509	0.025

Interaction energy analysis for fragmet #327(A:402:RV8 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.017

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	0.003	-0.002	34.640	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.034	-0.009	31.301	0.002	0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.025	0.010	26.064	0.011	0.011	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.939	0.946	23.761	-0.093	-0.093	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.877	0.950	16.758	-0.235	-0.235	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	-0.005	20.970	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.002	0.008	17.506	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.018	-0.016	19.442	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.003	20.091	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	0.001	17.519	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.026	19.356	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.909	0.948	21.803	-0.350	-0.350	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.018	16.110	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.837	-0.898	17.333	0.555	0.555	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.028	18.400	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.007	18.723	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.012	12.268	0.076	0.076	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.006	13.481	-0.140	-0.140	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.012	0.006	9.747	0.271	0.271	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.007	9.137	-0.215	-0.215	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	-0.001	7.816	0.233	0.233	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.048	-0.012	7.865	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	0.007	8.270	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.011	-0.015	7.102	0.079	0.079	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.021	0.012	2.208	-1.311	-1.024	0.961	-0.266	-0.982	-0.002
26	A	26	THR	0	0.015	0.001	3.846	0.440	0.576	0.000	-0.027	-0.109	0.000
27	A	27	LEU	0	-0.059	-0.016	3.808	-0.147	0.558	0.009	-0.188	-0.526	0.000
28	A	28	ASN	0	-0.023	-0.016	5.687	-1.547	-1.547	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.006	9.230	0.409	0.409	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	0.000	12.006	-0.165	-0.165	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.035	-0.019	15.418	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	-0.001	18.493	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.796	-0.893	21.731	0.488	0.488	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.860	-0.924	23.136	0.455	0.455	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	-0.002	18.976	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.006	14.092	0.034	0.034	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.018	-0.010	14.913	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.010	9.674	0.016	0.016	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.019	7.084	-0.393	-0.393	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.851	0.895	8.651	-0.834	-0.834	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.830	0.916	2.659	-15.280	-12.041	1.719	-1.389	-3.569	0.013
42	A	42	VAL	0	-0.010	-0.010	4.672	0.466	0.652	-0.001	-0.008	-0.177	0.000
43	A	43	ILE	0	-0.024	-0.020	6.213	-0.700	-0.700	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.071	-0.013	5.404	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.039	-0.051	5.967	-0.295	-0.295	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.008	-0.014	6.781	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.949	-0.972	7.713	-0.691	-0.691	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.816	-0.870	8.730	-0.171	-0.171	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.054	-0.031	3.252	-1.735	0.203	0.331	-0.495	-1.774	-0.002
50	A	50	LEU	0	0.020	0.021	4.870	-0.871	-0.754	-0.001	-0.003	-0.112	0.000
51	A	51	ASN	0	-0.054	-0.048	7.284	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.013	0.028	7.258	0.098	0.098	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.021	10.281	0.041	0.041	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.002	-0.040	6.439	0.287	0.287	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.854	-0.940	12.983	0.388	0.388	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.849	-0.907	16.529	0.069	0.069	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.097	-0.066	10.861	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.008	14.440	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.032	0.026	15.968	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.882	0.945	15.781	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.877	0.960	11.645	-0.332	-0.332	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	-0.004	16.872	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.008	17.316	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.030	0.031	17.538	0.056	0.056	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.036	-0.011	14.288	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.011	-0.009	11.664	0.018	0.018	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.027	0.014	12.569	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.019	0.008	12.465	0.098	0.098	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.026	-0.018	13.828	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.045	0.024	15.147	0.103	0.103	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.011	17.560	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.006	17.483	0.024	0.024	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.009	19.640	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.023	-0.009	18.585	0.048	0.048	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	0.004	17.923	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.874	0.931	19.050	-0.283	-0.283	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.004	0.004	16.615	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.041	-0.035	20.085	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.005	0.003	21.216	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.003	0.020	17.228	0.069	0.069	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.039	-0.005	18.248	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.011	13.917	0.146	0.146	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.000	0.017	16.094	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.017	14.666	0.064	0.064	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.022	-0.015	9.342	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.003	10.085	0.458	0.458	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.017	11.011	-0.240	-0.240	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.953	14.203	-0.645	-0.645	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.013	12.970	-0.117	-0.117	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.854	0.925	17.555	-0.412	-0.412	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	0.002	18.811	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.822	-0.916	21.573	0.324	0.324	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.018	23.371	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.009	23.828	0.041	0.041	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.002	21.605	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	-0.010	24.464	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.904	0.949	23.954	-0.438	-0.438	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.023	24.221	0.051	0.051	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.016	0.007	22.917	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.012	0.997	26.102	-0.361	-0.361	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.036	22.773	0.026	0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.880	0.924	23.453	-0.444	-0.444	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.014	-0.003	19.926	0.060	0.060	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	0.000	20.527	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.843	0.908	15.787	-0.670	-0.670	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.015	16.718	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.011	19.810	0.044	0.044	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.002	-0.002	19.394	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.024	0.009	19.803	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.033	-0.014	20.644	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.039	18.310	0.050	0.050	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.027	-0.010	12.402	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.002	0.009	15.834	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.004	9.209	0.120	0.120	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.014	12.451	-0.163	-0.163	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.029	0.036	7.926	0.269	0.269	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.014	-0.002	8.446	-0.313	-0.313	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.008	5.185	0.149	0.149	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.020	-0.011	8.181	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.011	9.918	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.024	0.009	12.300	-0.149	-0.149	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	-0.023	12.699	0.088	0.088	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.067	-0.023	10.627	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.003	12.481	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.013	12.820	0.128	0.128	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.000	7.398	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.010	14.293	0.136	0.136	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	-0.007	12.091	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.053	0.018	14.746	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.049	0.007	13.303	0.057	0.057	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.729	0.827	14.709	-0.334	-0.334	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.057	0.028	17.181	0.059	0.059	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.091	-0.022	15.531	0.086	0.086	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.025	-0.033	14.895	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.002	-0.002	11.218	0.118	0.118	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.009	9.074	-0.144	-0.144	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.912	0.951	9.699	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.014	8.625	0.031	0.031	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.019	7.103	-0.391	-0.391	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.006	2.260	0.697	1.037	1.162	-0.400	-1.102	0.000
141	A	141	LEU	0	0.077	0.046	3.007	-4.614	-3.150	0.493	-0.729	-1.228	-0.008
142	A	142	ASN	0	0.049	0.015	2.411	-8.187	-3.587	3.359	-2.783	-5.176	-0.011
143	A	143	GLY	0	0.045	0.027	2.840	-4.995	-3.715	0.191	0.076	-1.547	0.006
144	A	144	SER	0	-0.035	-0.022	2.615	-0.883	0.211	0.184	-0.394	-0.884	-0.002
145	A	145	CYS	0	-0.048	-0.010	3.437	-2.907	-0.385	0.841	-0.939	-2.424	0.005
146	A	146	GLY	0	0.061	0.023	5.135	-1.205	-1.060	-0.001	-0.009	-0.135	0.000
147	A	147	SER	0	-0.051	-0.027	7.212	-0.966	-0.966	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.006	-0.007	9.260	0.297	0.297	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.020	12.087	-0.155	-0.155	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.020	-0.027	13.864	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.013	17.602	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.016	0.001	20.895	0.023	0.023	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.843	-0.892	23.697	0.313	0.313	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.040	0.042	27.273	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.911	-0.978	28.691	0.325	0.325	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.042	-0.013	26.088	0.021	0.021	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.023	-0.011	20.459	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.014	22.191	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.031	-0.003	16.849	0.025	0.025	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.018	0.008	15.959	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.035	0.005	7.266	-0.185	-0.185	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.040	0.038	9.862	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.024	0.011	2.012	-6.621	-7.087	4.337	-1.341	-2.530	0.011
164	A	164	HIS	0	-0.036	-0.022	5.268	0.877	0.877	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.045	-0.023	2.254	-3.915	-1.946	5.355	-2.645	-4.679	0.012
166	A	166	GLU	-1	-0.851	-0.905	1.983	-12.639	-13.875	6.306	-0.035	-5.035	0.006
167	A	167	LEU	0	-0.007	0.003	3.377	-3.019	-1.797	0.029	-0.435	-0.816	-0.003
168	A	168	PRO	0	0.007	-0.012	5.631	-0.311	-0.311	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.024	-0.021	7.506	0.017	0.017	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.025	7.093	0.090	0.090	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.002	7.601	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.035	3.922	0.816	1.172	0.002	-0.033	-0.324	0.000
173	A	173	ALA	0	0.047	0.022	6.418	-0.902	-0.902	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	-0.001	6.889	1.476	1.476	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	0.000	9.222	-0.412	-0.412	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.709	-0.820	12.086	1.026	1.026	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.012	14.642	0.147	0.147	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.921	-0.947	16.856	0.565	0.565	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	0.011	13.265	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.029	13.067	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.060	0.014	6.533	0.110	0.110	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.049	-0.017	12.379	-0.275	-0.275	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.025	12.549	0.060	0.060	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.064	-0.023	14.022	0.035	0.035	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.026	-0.017	8.500	-0.120	-0.120	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.019	0.002	8.573	0.147	0.147	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.830	5.155	0.638	0.638	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.925	0.966	5.254	0.736	0.736	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.008	0.013	2.352	-1.658	-0.589	0.547	-0.291	-1.325	0.000
190	A	190	THR	0	0.009	-0.003	3.942	0.812	0.877	0.003	-0.013	-0.055	0.000
191	A	191	ALA	0	-0.017	-0.009	6.470	-0.239	-0.239	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.009	-0.002	5.688	0.667	0.667	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.002	9.208	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.012	11.831	0.081	0.081	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.004	13.472	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.025	-0.002	17.236	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.796	-0.868	16.366	0.227	0.227	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.020	-0.032	19.159	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.010	21.300	0.024	0.024	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.001	0.003	20.064	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.025	24.321	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.004	27.223	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.010	-0.019	22.513	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.014	0.010	25.968	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.005	27.750	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.019	28.286	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.014	0.007	26.717	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.005	28.897	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.025	32.185	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.013	30.147	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	0.000	31.749	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.036	-0.011	33.180	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.014	34.441	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.065	-0.039	32.521	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.008	0.005	35.542	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.872	-0.929	33.666	0.029	0.029	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.948	0.954	36.810	-0.041	-0.041	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.023	-0.021	33.809	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.007	34.863	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.004	0.017	37.932	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.032	-0.028	40.543	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.941	0.967	42.970	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.065	-0.024	43.187	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.043	-0.013	43.073	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.056	-0.029	39.354	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.001	-0.020	42.404	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.108	0.041	36.676	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.001	0.010	38.191	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.794	-0.866	39.146	0.035	0.035	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.092	-0.050	32.496	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.054	0.012	34.001	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	0.016	34.442	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.037	-0.026	34.263	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.010	30.896	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.054	0.024	30.263	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.964	30.500	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.008	-0.005	29.098	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.029	0.002	25.151	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.027	0.006	25.450	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.847	-0.873	24.528	0.159	0.159	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.032	-0.002	27.322	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	0.002	30.628	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.022	-0.014	31.984	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.033	-0.003	34.415	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.849	-0.909	33.095	0.161	0.161	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.004	0.009	28.361	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.017	-0.007	32.840	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.837	-0.924	36.217	0.124	0.124	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.062	-0.031	30.419	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.019	31.539	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.032	34.853	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.014	35.940	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.006	31.721	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.056	-0.036	36.474	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.031	39.220	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.057	-0.025	36.793	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.016	-0.022	37.951	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.014	0.016	41.101	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	-0.002	39.909	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.048	0.045	40.746	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.024	36.377	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.000	0.006	38.230	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.721	-0.824	40.262	0.051	0.051	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.003	0.028	35.303	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.067	-0.044	35.739	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.022	-0.003	36.818	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.009	37.130	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.003	0.010	30.411	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.902	0.954	34.097	-0.041	-0.041	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.836	-0.913	35.973	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.004	32.333	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.018	29.536	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.082	-0.044	32.809	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.030	-0.009	35.916	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.038	0.042	32.595	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.014	-0.005	29.739	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.008	-0.001	33.609	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.012	-0.003	33.207	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.842	0.938	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.016	0.006	30.209	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.044	-0.012	30.386	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	-0.006	28.691	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.043	-0.012	27.979	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.010	24.300	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.011	-0.016	26.367	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.015	21.719	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	-0.016	26.156	0.012	0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.847	-0.890	21.851	0.063	0.063	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.846	20.911	0.176	0.176	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.836	-0.912	16.554	0.337	0.337	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.009	-0.008	20.785	0.027	0.027	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.040	0.023	22.952	-0.024	-0.024	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.001	25.496	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.008	0.011	25.370	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.729	-0.809	22.921	0.330	0.330	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.000	0.004	26.096	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.018	28.911	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.865	0.924	22.000	-0.334	-0.334	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.007	-0.020	25.065	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.061	-0.033	29.256	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.036	-0.011	32.535	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.028	0.005	31.781	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.015	30.039	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.023	-0.015	29.752	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.982	-0.984	26.268	0.278	0.278	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.026	-0.035	44.614	0.002	0.002	0.000	0.000	0.000	0.000
307	A	502	HOH	0	-0.035	-0.028	15.492	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	503	HOH	0	-0.031	-0.045	26.332	0.010	0.010	0.000	0.000	0.000	0.000
309	A	504	HOH	0	-0.034	-0.037	35.247	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	505	HOH	0	-0.021	-0.026	22.590	0.005	0.005	0.000	0.000	0.000	0.000
311	A	506	HOH	0	0.000	-0.020	11.690	0.078	0.078	0.000	0.000	0.000	0.000
312	A	507	HOH	0	-0.044	-0.040	27.859	0.005	0.005	0.000	0.000	0.000	0.000
313	A	508	HOH	0	-0.051	-0.049	20.893	0.007	0.007	0.000	0.000	0.000	0.000
314	A	509	HOH	0	-0.013	-0.021	18.881	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	510	HOH	0	-0.010	-0.010	20.989	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	511	HOH	0	0.000	-0.013	21.969	0.006	0.006	0.000	0.000	0.000	0.000
317	A	512	HOH	0	-0.001	-0.010	25.190	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	513	HOH	0	-0.022	-0.022	40.485	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	514	HOH	0	-0.019	-0.019	13.879	-0.038	-0.038	0.000	0.000	0.000	0.000
320	A	515	HOH	0	-0.046	-0.034	27.222	0.006	0.006	0.000	0.000	0.000	0.000
321	A	516	HOH	0	-0.004	-0.020	21.624	0.014	0.014	0.000	0.000	0.000	0.000
322	A	517	HOH	0	-0.039	-0.031	37.918	0.003	0.003	0.000	0.000	0.000	0.000
323	A	518	HOH	0	-0.039	-0.027	45.135	0.001	0.001	0.000	0.000	0.000	0.000
324	A	519	HOH	0	-0.017	-0.020	23.495	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	520	HOH	0	-0.023	-0.027	25.154	0.005	0.005	0.000	0.000	0.000	0.000
326	A	521	HOH	0	0.006	0.001	19.101	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #327(A:402:RV8 )