FMO DATABASE

FMODB ID: GQ9Z1

Calculation Name: 7M8Z-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2h-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: YTV

PDB ID: 7M8Z

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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:

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	352
LigandResidueName	YTV
LigandFragmentNumber	352
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4468488.905149
FMO2-HF: Nuclear repulsion	4343709.89001
FMO2-HF: Total energy	-124779.015139
FMO2-MP2: Total energy	-125128.71675

3D Structure

Snapshot

Ligand structure

YTV

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.
-140.285	-106.070	93.820	-36.140	-91.896	-0.059

Interactive mode: IFIE and PIEDA for fragment #352(A:401:YTV )

Summations of interaction energy for fragment #352(A:401:YTV )

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.
-140.285	-106.07	93.82	-36.14	-91.896	0.059

Interaction energy analysis for fragmet #352(A:401:YTV )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.047

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	0.008	0.003	34.147	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.047	-0.018	30.496	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.027	0.005	25.327	0.016	0.016	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.907	0.937	22.438	0.070	0.070	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.835	0.912	17.191	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	0.010	20.107	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	0.010	17.676	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	-0.010	19.639	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	-0.003	20.362	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.019	18.116	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.023	19.745	0.049	0.049	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.898	0.945	21.709	-0.315	-0.315	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.021	15.710	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.783	-0.860	16.958	0.381	0.381	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.082	-0.030	17.320	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.014	-0.009	17.410	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.011	11.217	0.073	0.073	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	0.003	11.830	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.030	0.019	7.698	0.160	0.160	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.010	7.676	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	-0.009	6.685	0.059	0.059	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.026	6.635	-0.379	-0.379	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.008	0.007	7.243	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.005	5.947	0.251	0.251	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.062	-0.004	2.524	-2.372	-0.921	2.705	-1.197	-2.958	0.014
26	A	26	THR	0	0.023	0.017	2.110	-6.551	-6.633	3.286	-1.172	-2.033	0.016
27	A	27	LEU	0	-0.062	-0.023	2.232	-10.183	-7.161	3.149	-2.446	-3.725	-0.026
28	A	28	ASN	0	-0.005	-0.003	3.871	-0.875	-0.571	0.003	-0.082	-0.225	-0.001
29	A	29	GLY	0	0.013	-0.006	7.327	0.210	0.210	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.006	10.516	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.027	14.044	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.011	0.009	16.805	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.890	20.225	0.480	0.480	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.919	21.680	0.424	0.424	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.035	-0.016	18.026	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	0.001	12.813	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.023	0.014	14.115	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.009	8.718	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.021	6.282	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.857	0.911	7.109	-2.800	-2.800	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.081	-0.060	2.781	-6.320	-4.043	4.129	-1.282	-5.125	0.002
42	A	42	VAL	0	0.035	0.017	5.393	-1.740	-1.740	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.067	-0.033	6.827	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.059	-0.022	5.225	0.153	0.357	-0.001	-0.011	-0.192	0.000
45	A	45	THR	0	0.038	0.007	6.416	-0.793	-0.793	0.000	0.000	0.000	0.000
46	A	46	NME	0	-0.027	-0.002	6.165	-0.225	-0.225	0.000	0.000	0.000	0.000
47	A	48	ACE	0	0.057	0.013	10.301	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	49	MET	0	-0.036	-0.013	2.979	-1.736	-0.461	2.291	-0.655	-2.911	0.007
49	A	50	LEU	0	0.035	0.026	6.112	1.064	1.064	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.004	-0.011	7.694	0.415	0.415	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.010	0.021	5.664	-0.494	-0.443	-0.001	-0.002	-0.047	0.000
52	A	53	ASN	0	0.047	0.024	8.961	0.162	0.162	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.042	-0.032	4.131	-0.707	-0.422	0.003	-0.044	-0.244	0.000
54	A	55	GLU	-1	-0.914	-0.952	10.866	0.533	0.533	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.805	-0.889	14.482	0.333	0.333	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.049	-0.033	9.638	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.015	-0.010	13.480	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.002	0.010	14.922	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.788	0.883	16.061	-0.352	-0.352	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.872	0.962	10.950	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.006	-0.015	16.890	0.020	0.020	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.018	0.008	16.691	0.037	0.037	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.033	0.013	16.587	0.030	0.030	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.012	0.000	13.492	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.007	-0.006	11.326	0.016	0.016	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.009	0.016	11.283	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.037	0.016	11.182	0.109	0.109	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.013	-0.005	12.391	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.058	0.031	13.296	0.069	0.069	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.029	0.018	15.290	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.035	-0.028	16.021	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.009	0.010	18.157	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.024	-0.012	14.778	0.081	0.081	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.001	0.007	16.664	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.866	0.918	17.702	-0.240	-0.240	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.019	0.011	15.357	0.015	0.015	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.065	-0.048	18.766	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.001	-0.004	20.322	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	80	HIS	1	0.875	0.935	16.812	-0.428	-0.428	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.029	0.005	17.738	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.014	0.012	11.974	0.127	0.127	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.051	0.035	14.321	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.019	-0.002	13.121	0.086	0.086	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.030	-0.009	7.867	0.060	0.060	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.004	0.005	9.010	0.317	0.317	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.040	-0.026	11.534	-0.169	-0.169	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.905	0.956	13.118	-0.761	-0.761	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.004	-0.016	12.412	-0.086	-0.086	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.882	0.948	16.680	-0.401	-0.401	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.008	-0.003	17.316	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.840	-0.919	20.358	0.272	0.272	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.031	0.000	21.605	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.041	0.007	22.129	0.034	0.034	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.017	-0.017	19.476	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.006	0.003	22.386	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.898	0.944	21.175	-0.329	-0.329	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.005	0.008	22.611	0.041	0.041	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.036	-0.006	22.298	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.924	0.948	25.240	-0.309	-0.309	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.079	-0.050	21.786	0.043	0.043	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.846	0.875	22.948	-0.480	-0.480	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.032	-0.019	19.019	0.061	0.061	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.010	-0.004	19.812	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.816	0.894	14.560	-1.010	-1.010	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.007	0.016	16.488	-0.085	-0.085	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.071	0.040	19.095	0.067	0.067	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.003	0.000	17.260	0.019	0.019	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.045	0.015	18.901	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.006	0.008	20.330	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.025	-0.031	18.011	0.061	0.061	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.000	0.001	12.151	0.045	0.045	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.021	0.017	15.907	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.008	0.017	9.299	0.155	0.155	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.013	0.014	12.593	-0.223	-0.223	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.051	0.044	8.678	0.339	0.339	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.051	-0.007	8.973	-0.522	-0.522	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.041	0.023	6.044	0.708	0.708	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.016	-0.014	6.390	-0.381	-0.381	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.013	0.009	7.927	-0.090	-0.090	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.066	-0.027	10.280	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.009	-0.023	11.971	0.042	0.042	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.050	-0.026	11.444	-0.187	-0.187	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.028	0.003	13.092	-0.165	-0.165	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.025	-0.011	13.187	0.189	0.189	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.005	0.005	7.536	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.006	-0.009	14.443	0.173	0.173	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.061	-0.013	12.513	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.059	0.025	14.519	0.050	0.050	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.011	0.025	13.476	0.061	0.061	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.693	0.813	13.709	-0.332	-0.332	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.042	0.036	15.379	0.096	0.096	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.003	0.030	11.936	0.110	0.110	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.020	0.002	11.341	0.054	0.054	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.017	-0.004	7.936	0.157	0.157	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.006	-0.004	8.793	-0.101	-0.101	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.889	0.947	8.972	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.027	0.029	7.391	0.027	0.027	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.017	-0.017	6.194	-0.954	-0.954	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.000	-0.010	2.753	-0.398	1.128	1.226	-0.708	-2.043	0.007
140	A	141	LEU	0	0.063	0.046	2.383	-9.719	-7.962	2.373	-1.403	-2.727	-0.015
141	A	142	ASN	0	0.034	-0.002	2.305	-4.240	1.072	2.670	-2.284	-5.698	-0.009
142	A	143	GLY	0	0.035	0.024	2.313	-1.303	-0.141	3.919	-1.844	-3.237	0.015
143	A	144	SER	0	0.027	0.022	3.055	1.306	1.419	0.382	1.494	-1.989	0.003
144	A	145	CYS	0	-0.072	-0.016	1.939	-9.699	-14.601	19.941	-5.873	-9.166	0.036
145	A	146	GLY	0	0.031	-0.007	4.294	-1.616	-1.393	0.002	-0.057	-0.168	0.000
146	A	147	SER	0	-0.046	-0.014	6.879	-0.961	-0.961	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.002	-0.016	8.696	0.291	0.291	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.034	-0.025	11.444	-0.113	-0.113	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.023	-0.034	13.482	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.024	0.002	17.242	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.058	-0.026	20.810	0.024	0.024	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.947	-0.965	23.845	0.310	0.310	0.000	0.000	0.000	0.000
153	A	154	NME	0	0.085	0.124	27.356	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ACE	0	0.026	-0.066	31.357	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.914	-0.959	28.283	0.300	0.300	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.837	-0.850	26.532	0.455	0.455	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.014	0.005	19.903	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.002	0.003	21.524	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.034	0.004	16.115	0.030	0.030	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.037	0.021	15.524	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.009	0.021	7.031	-0.173	-0.173	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.021	0.036	8.937	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.018	0.005	1.977	-12.272	-14.334	9.542	-3.085	-4.395	0.032
164	A	164	HIS	1	0.789	0.895	5.269	-4.017	-4.017	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.006	0.017	2.351	-7.691	-2.104	7.740	-3.799	-9.527	0.022
166	A	166	GLU	-1	-0.828	-0.896	2.025	-29.146	-26.313	9.262	-2.419	-9.676	-0.013
167	A	167	LEU	0	-0.022	-0.011	2.149	-11.366	-8.330	6.095	-3.380	-5.751	-0.030
168	A	168	PRO	0	0.027	-0.001	2.545	-3.363	-1.785	1.259	-0.350	-2.486	0.014
169	A	169	THR	0	-0.039	-0.024	4.917	-0.653	-0.575	-0.001	-0.007	-0.070	0.000
170	A	170	GLY	0	0.039	0.037	6.404	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.021	0.016	6.535	-0.159	-0.159	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.070	-0.050	2.947	1.782	2.866	0.054	-0.257	-0.881	0.000
173	A	173	ALA	0	0.051	0.024	5.286	-0.813	-0.813	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.008	-0.016	6.903	1.463	1.463	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.056	-0.024	9.096	-0.306	-0.306	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.710	-0.823	12.060	1.231	1.231	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.004	-0.011	14.073	0.195	0.195	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.914	-0.920	15.893	0.776	0.776	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	-0.008	12.111	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.010	-0.008	11.675	0.160	0.160	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.018	-0.006	5.648	0.069	0.189	-0.001	-0.002	-0.117	0.000
182	A	182	TYR	0	-0.035	0.000	11.433	-0.340	-0.340	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.045	0.025	10.112	0.129	0.129	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.000	0.009	8.757	0.126	0.126	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.028	0.000	5.054	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.037	0.028	5.730	0.161	0.161	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.795	3.257	3.104	3.790	0.448	-0.149	-0.984	0.003
188	A	188	ARG	1	0.918	0.959	3.367	-3.518	-2.469	1.011	-0.394	-1.667	-0.003
189	A	189	GLN	0	-0.001	0.003	2.180	-7.933	-3.879	6.332	-3.379	-7.008	0.008
190	A	190	THR	0	-0.008	-0.015	2.238	-1.873	-3.055	1.496	1.344	-1.659	-0.002
191	A	191	ALA	0	0.027	0.007	2.620	-1.583	-0.614	1.373	-0.958	-1.384	-0.013
192	A	192	GLN	0	0.007	0.006	1.979	-1.663	-0.300	3.111	-1.210	-3.265	-0.004
193	A	193	ALA	0	0.006	0.000	3.269	-2.152	-1.241	0.022	-0.490	-0.443	-0.004
194	A	194	ALA	0	0.014	0.007	5.981	0.049	0.049	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.014	8.547	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.008	-0.014	11.995	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.780	-0.889	14.480	0.273	0.273	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.017	16.120	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.006	19.322	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.016	-0.009	19.304	0.017	0.017	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.032	23.252	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.043	0.019	26.403	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	0.014	21.757	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.021	25.009	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.018	-0.016	26.800	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.016	27.342	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.006	-0.014	25.674	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.000	28.006	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.029	31.208	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.019	29.265	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.003	-0.006	30.866	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.042	-0.005	32.311	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.016	33.528	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.073	-0.044	31.801	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.004	0.013	34.875	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.874	-0.931	32.543	-0.039	-0.039	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.972	0.953	35.897	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.047	-0.026	32.794	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.004	33.794	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.007	37.240	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.020	-0.025	39.646	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.971	0.987	42.577	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.017	43.099	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.036	0.014	42.419	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.033	-0.012	37.877	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.014	-0.022	40.504	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.032	34.186	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	-0.002	35.612	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.805	-0.877	36.022	0.075	0.075	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.073	-0.032	31.367	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.049	0.013	31.657	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.010	0.007	31.299	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.020	-0.006	32.349	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.005	28.581	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.008	27.140	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.893	0.974	27.109	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.060	-0.049	27.393	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.018	19.948	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.013	-0.011	23.057	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.839	-0.871	21.349	0.298	0.298	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.009	24.741	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.010	-0.002	27.728	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.020	-0.003	29.059	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.000	-0.024	31.847	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.870	-0.929	30.885	0.254	0.254	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.029	0.017	26.863	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.016	31.770	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.917	35.305	0.159	0.159	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.027	-0.005	30.142	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.068	-0.035	30.763	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.018	0.020	34.108	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.002	-0.017	35.349	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.037	0.025	31.105	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.059	-0.040	35.837	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.018	38.478	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.025	-0.006	36.417	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.039	36.827	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.012	0.007	40.058	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.009	0.013	38.909	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.058	39.588	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.079	0.044	35.391	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.018	37.442	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.929	-0.960	39.571	0.046	0.046	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.065	0.036	34.280	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.086	-0.048	35.122	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	-0.002	36.169	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.025	0.011	35.931	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.023	-0.008	29.631	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.875	0.936	33.329	-0.068	-0.068	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.877	-0.928	35.272	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.044	-0.020	31.736	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.022	28.648	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.076	-0.033	32.141	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.008	-0.005	34.954	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.014	31.877	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.008	0.007	28.135	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.076	-0.038	33.169	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.026	0.013	33.096	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.873	0.959	33.775	0.043	0.043	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.018	0.001	29.196	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.022	-0.007	29.220	0.010	0.010	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.020	0.016	27.687	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.014	0.006	26.792	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.039	-0.011	24.230	-0.041	-0.041	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.044	0.001	25.262	0.017	0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.058	-0.024	20.925	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	0.001	25.280	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.760	-0.859	20.393	0.023	0.023	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.711	-0.804	19.911	0.149	0.149	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.767	-0.868	15.612	0.294	0.294	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.045	-0.022	19.912	0.025	0.025	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.034	-0.022	22.548	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.059	0.007	24.895	-0.018	-0.018	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.013	25.648	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.710	-0.789	22.412	0.301	0.301	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.022	0.014	25.861	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.010	0.015	28.586	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.852	0.941	22.408	-0.264	-0.264	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.056	-0.035	24.583	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.073	-0.042	29.011	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.977	-0.981	32.228	0.115	0.115	0.000	0.000	0.000	0.000
302	A	514	HOH	0	-0.022	-0.016	20.991	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	517	HOH	0	-0.012	-0.026	11.656	0.076	0.076	0.000	0.000	0.000	0.000
304	A	519	HOH	0	-0.045	-0.042	19.093	0.001	0.001	0.000	0.000	0.000	0.000
305	A	525	HOH	0	-0.058	-0.050	23.461	0.001	0.001	0.000	0.000	0.000	0.000
306	A	526	HOH	0	-0.007	-0.002	23.421	0.020	0.020	0.000	0.000	0.000	0.000
307	A	529	HOH	0	-0.016	-0.017	3.815	0.093	0.164	0.000	-0.012	-0.059	0.000
308	A	533	HOH	0	-0.040	-0.045	13.419	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	535	HOH	0	-0.018	-0.026	9.322	0.189	0.189	0.000	0.000	0.000	0.000
310	A	539	HOH	0	-0.018	-0.020	6.095	0.231	0.231	0.000	0.000	0.000	0.000
311	A	541	HOH	0	-0.061	-0.046	21.329	-0.022	-0.022	0.000	0.000	0.000	0.000
312	A	548	HOH	0	-0.019	-0.019	9.572	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	549	HOH	0	-0.007	-0.008	23.864	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	552	HOH	0	-0.011	-0.014	14.202	0.063	0.063	0.000	0.000	0.000	0.000
315	A	554	HOH	0	-0.026	-0.020	17.614	0.008	0.008	0.000	0.000	0.000	0.000
316	A	556	HOH	0	-0.043	-0.034	18.725	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	557	HOH	0	-0.035	-0.043	20.386	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	558	HOH	0	0.013	0.012	22.524	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	561	HOH	0	0.001	0.000	12.769	-0.064	-0.064	0.000	0.000	0.000	0.000
320	A	562	HOH	0	-0.051	-0.040	10.011	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	563	HOH	0	-0.006	-0.020	17.986	0.046	0.046	0.000	0.000	0.000	0.000
322	A	564	HOH	0	-0.017	-0.040	23.992	0.007	0.007	0.000	0.000	0.000	0.000
323	A	568	HOH	0	-0.033	-0.029	7.242	0.266	0.266	0.000	0.000	0.000	0.000
324	A	569	HOH	0	-0.024	-0.034	4.631	-0.401	-0.339	0.000	-0.027	-0.036	0.000
325	A	572	HOH	0	0.030	0.019	24.457	0.013	0.013	0.000	0.000	0.000	0.000
326	A	573	HOH	0	-0.015	-0.031	14.439	0.008	0.008	0.000	0.000	0.000	0.000
327	A	575	HOH	0	-0.006	-0.002	11.453	0.061	0.061	0.000	0.000	0.000	0.000
328	A	576	HOH	0	-0.002	-0.001	17.465	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	578	HOH	0	-0.011	-0.013	19.819	0.013	0.013	0.000	0.000	0.000	0.000
330	A	579	HOH	0	0.001	-0.011	18.829	0.003	0.003	0.000	0.000	0.000	0.000
331	A	583	HOH	0	0.006	-0.014	8.405	0.105	0.105	0.000	0.000	0.000	0.000
332	A	585	HOH	0	-0.031	-0.031	27.660	0.002	0.002	0.000	0.000	0.000	0.000
333	A	589	HOH	0	-0.018	-0.026	21.207	0.005	0.005	0.000	0.000	0.000	0.000
334	A	590	HOH	0	-0.035	-0.032	15.761	0.009	0.009	0.000	0.000	0.000	0.000
335	A	593	HOH	0	0.000	-0.006	27.086	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	599	HOH	0	-0.026	-0.034	6.698	-0.129	-0.129	0.000	0.000	0.000	0.000
337	A	600	HOH	0	-0.010	-0.008	24.282	0.011	0.011	0.000	0.000	0.000	0.000
338	A	601	HOH	0	0.007	-0.005	11.579	-0.061	-0.061	0.000	0.000	0.000	0.000
339	A	602	HOH	0	-0.006	-0.014	21.329	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	603	HOH	0	-0.017	-0.009	16.781	0.026	0.026	0.000	0.000	0.000	0.000
341	A	605	HOH	0	0.000	0.006	24.051	0.004	0.004	0.000	0.000	0.000	0.000
342	A	608	HOH	0	0.020	0.002	9.926	0.057	0.057	0.000	0.000	0.000	0.000
343	A	618	HOH	0	0.020	0.006	26.388	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	621	HOH	0	0.009	0.000	22.423	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	633	HOH	0	-0.010	-0.017	13.372	0.014	0.014	0.000	0.000	0.000	0.000
346	A	646	HOH	0	0.040	0.024	20.370	0.001	0.001	0.000	0.000	0.000	0.000
347	A	649	HOH	0	-0.010	-0.007	21.161	0.024	0.024	0.000	0.000	0.000	0.000
348	A	659	HOH	0	0.003	-0.007	19.987	0.018	0.018	0.000	0.000	0.000	0.000
349	A	660	HOH	0	-0.047	-0.038	22.988	0.004	0.004	0.000	0.000	0.000	0.000
350	A	671	HOH	0	0.049	0.025	22.709	0.026	0.026	0.000	0.000	0.000	0.000
351	A	674	HOH	0	0.025	0.032	14.995	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #352(A:401:YTV )