FMO DATABASE

FMODB ID: VRV51

Calculation Name: 7BIJ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (3~{s})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

ligand 3-letter code: TU8

PDB ID: 7BIJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4455771.915788
FMO2-HF: Nuclear repulsion	4331080.682718
FMO2-HF: Total energy	-124691.23307
FMO2-MP2: Total energy	-125042.372631

3D Structure

Snapshot

Ligand structure

TU8

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.
-77.415	-63.169	64.385	-23.412	-55.215	-0.057

Interactive mode: IFIE and PIEDA for fragment #333(A:404:TU8)

Summations of interaction energy for fragment #333(A:404:TU8)

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.
-77.415	-63.169	64.385	-23.412	-55.215	0.057

Interaction energy analysis for fragmet #333(A:404:TU8)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.043

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	-0.017	-0.004	34.291	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.036	-0.019	31.149	0.004	0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.013	0.001	25.745	0.004	0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.932	0.953	23.268	-0.280	-0.280	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.824	0.895	17.404	-0.454	-0.454	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.040	-0.009	20.491	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.013	17.721	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.012	19.675	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.012	-0.014	20.395	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.022	18.417	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.028	20.225	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.898	0.949	22.660	-0.322	-0.322	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.047	0.026	16.407	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.861	-0.914	18.301	0.623	0.623	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.024	19.349	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.022	-0.009	18.816	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.017	12.799	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.013	15.085	-0.090	-0.090	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.009	0.001	12.092	0.258	0.258	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.017	11.604	-0.209	-0.209	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	-0.016	10.915	0.207	0.207	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.015	0.012	11.441	-0.151	-0.151	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	-0.009	11.450	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.016	9.802	0.081	0.081	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.011	5.895	0.233	0.233	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.020	0.013	8.104	-0.240	-0.240	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.036	-0.003	5.538	1.073	1.073	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.057	-0.037	7.626	-1.071	-1.071	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.009	10.182	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.002	13.009	0.047	0.047	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.016	15.977	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	0.002	19.308	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.875	22.070	0.193	0.193	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.854	-0.908	24.306	0.141	0.141	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.004	18.375	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.005	15.313	0.059	0.059	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.040	-0.025	14.071	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.001	10.163	0.189	0.189	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.029	0.017	5.439	-0.175	-0.175	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.877	0.906	6.583	1.406	1.406	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.054	-0.035	2.439	-4.274	-1.692	3.466	-1.487	-4.561	-0.009
42	A	42	VAL	0	0.011	0.010	5.186	-0.188	-0.116	-0.001	-0.002	-0.070	0.000
43	A	43	ILE	0	-0.044	-0.031	8.032	0.159	0.159	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.064	-0.017	5.940	0.206	0.206	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.026	-0.033	7.824	0.071	0.071	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.031	-0.013	6.359	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.979	-0.976	7.544	-1.190	-1.190	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.811	-0.892	8.742	-1.372	-1.372	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.000	0.007	2.737	-2.079	-1.633	5.354	-1.023	-4.776	0.011
50	A	50	LEU	0	0.004	0.004	4.408	-0.716	-0.507	0.000	-0.020	-0.188	0.000
51	A	51	ASN	0	-0.032	-0.032	6.557	0.034	0.034	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.042	5.196	0.270	0.270	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.011	0.000	8.287	0.057	0.057	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.029	3.907	0.002	0.214	0.000	-0.018	-0.194	0.000
55	A	55	GLU	-1	-0.869	-0.935	10.816	-0.662	-0.662	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.831	-0.912	14.484	-0.543	-0.543	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.099	-0.062	9.858	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.016	13.111	0.073	0.073	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.010	0.018	14.595	0.081	0.081	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.943	14.616	0.776	0.776	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.841	0.945	12.890	0.632	0.632	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	0.002	17.878	0.025	0.025	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.024	19.488	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.037	20.451	0.031	0.031	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.015	17.390	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.003	-0.002	12.868	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	0.005	16.121	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.020	15.634	0.091	0.091	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.044	-0.028	16.779	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.039	17.367	0.096	0.096	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.006	18.866	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.020	20.218	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.003	22.921	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.034	0.037	19.961	0.031	0.031	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.002	20.219	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.972	22.296	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.007	19.257	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.050	-0.039	22.512	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.010	22.077	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.039	-0.022	16.806	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.041	-0.008	16.993	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.013	11.419	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.026	-0.019	13.344	0.050	0.050	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.023	12.381	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.015	0.008	6.855	-0.146	-0.146	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.012	7.784	-0.156	-0.156	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.015	-0.006	10.370	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.883	0.942	12.421	0.088	0.088	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.007	14.861	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.918	17.898	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.009	20.875	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.873	-0.934	23.547	0.123	0.123	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.023	26.091	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.006	25.665	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.012	-0.008	22.105	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.006	25.380	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.948	23.721	-0.405	-0.405	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.006	0.012	24.143	0.035	0.035	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	-0.001	22.936	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.885	0.913	25.841	-0.223	-0.223	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.045	-0.047	21.946	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.886	0.913	23.099	-0.281	-0.281	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	0.011	18.810	0.055	0.055	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.018	0.004	19.793	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.904	14.273	-0.198	-0.198	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.022	15.940	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.056	0.019	19.249	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.014	18.811	0.045	0.045	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	0.000	19.213	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.044	-0.006	20.309	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.035	18.093	0.059	0.059	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.006	0.010	12.141	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.012	15.951	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.004	0.004	9.469	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.013	0.015	12.933	-0.103	-0.103	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.034	8.718	0.204	0.204	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.026	-0.004	9.651	-0.410	-0.410	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.020	6.154	0.571	0.571	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.002	9.605	-0.155	-0.155	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.018	11.511	-0.264	-0.264	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.020	13.496	-0.212	-0.212	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.023	13.948	0.174	0.174	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.019	11.511	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	-0.002	13.172	-0.132	-0.132	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.009	13.286	0.123	0.123	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.019	0.019	7.755	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.082	0.040	14.516	0.100	0.100	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.072	-0.018	12.742	0.047	0.047	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.010	14.987	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.004	0.028	12.809	0.118	0.118	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.834	14.086	-0.602	-0.602	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.017	0.006	16.599	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.015	0.020	15.405	0.060	0.060	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.021	0.001	14.609	0.016	0.016	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.012	10.905	0.108	0.108	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	-0.001	8.534	-0.204	-0.204	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.890	0.949	9.107	-0.419	-0.419	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.014	7.558	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.019	6.298	-0.402	-0.402	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.021	2.732	-0.544	0.926	0.473	-0.550	-1.393	0.003
141	A	141	LEU	0	0.064	0.045	2.281	-8.462	-6.420	3.299	-1.978	-3.362	-0.013
142	A	142	ASN	0	0.038	0.015	2.866	-2.302	1.670	1.355	-1.638	-3.689	0.005
143	A	143	GLY	0	0.038	0.017	3.250	-3.294	-2.565	0.053	-0.027	-0.755	0.004
144	A	144	SER	0	-0.036	-0.026	3.918	-0.936	-0.351	0.011	-0.125	-0.469	0.001
145	A	145	CYS	0	-0.039	0.000	1.933	-6.751	-11.479	13.977	-3.986	-5.264	0.032
146	A	146	GLY	0	0.061	0.017	5.188	-0.691	-0.628	-0.001	-0.006	-0.056	0.000
147	A	147	SER	0	-0.061	-0.025	7.654	-0.568	-0.568	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.002	-0.014	9.187	0.024	0.024	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.021	11.823	0.021	0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.036	13.798	-0.109	-0.109	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.011	17.539	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.059	-0.022	20.943	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.903	-0.952	24.119	0.243	0.243	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.034	0.016	27.676	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.807	-0.893	29.209	0.244	0.244	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.027	0.018	25.589	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.019	0.007	20.363	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.035	-0.014	21.676	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.042	0.005	16.457	0.045	0.045	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.018	15.361	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.016	0.017	6.763	-0.306	-0.306	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.041	8.996	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.006	-0.016	1.895	-11.882	-16.687	13.057	-3.760	-4.493	0.031
164	A	164	HIS	0	-0.024	-0.010	3.750	-1.430	-0.879	0.002	-0.073	-0.480	0.000
165	A	165	MET	0	0.002	0.008	2.586	-12.194	-7.076	6.276	-3.105	-8.289	0.005
166	A	166	GLU	-1	-0.845	-0.916	1.868	-13.141	-13.712	12.548	-4.052	-7.925	0.003
167	A	167	LEU	0	-0.013	0.002	3.658	-0.573	0.254	0.039	-0.132	-0.734	0.001
168	A	168	PRO	0	0.017	-0.013	6.101	-0.484	-0.484	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.046	-0.026	7.768	-0.141	-0.141	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.022	6.840	-0.170	-0.170	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.062	-0.012	6.845	-0.182	-0.182	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.025	-0.028	3.214	0.775	1.852	0.052	-0.293	-0.835	0.002
173	A	173	ALA	0	0.030	0.011	5.773	-0.996	-0.996	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.005	5.942	0.608	0.608	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.017	0.005	8.049	-0.240	-0.240	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.739	-0.844	10.636	0.364	0.364	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.010	12.730	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.922	-0.931	14.902	0.037	0.037	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.018	0.010	10.965	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.027	10.742	-0.202	-0.202	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.002	4.743	-0.010	0.088	-0.001	-0.002	-0.095	0.000
182	A	182	TYR	0	-0.083	-0.023	10.873	-0.118	-0.118	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.023	12.159	0.130	0.130	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.045	-0.018	12.640	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.045	-0.013	7.641	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.020	0.019	6.445	-0.130	-0.130	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.701	-0.790	2.851	-2.678	-1.796	0.248	-0.145	-0.985	0.000
188	A	188	ARG	1	0.890	0.950	2.689	-0.741	0.216	1.559	-0.479	-2.037	-0.007
189	A	189	GLN	0	0.002	0.003	2.488	-4.566	-1.362	2.480	-1.472	-4.211	-0.013
190	A	190	THR	0	0.019	-0.006	2.920	1.672	0.880	0.139	0.976	-0.323	0.001
191	A	191	ALA	0	-0.008	-0.002	6.289	0.376	0.376	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.003	-0.007	5.155	0.271	0.271	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.014	-0.002	10.011	0.196	0.196	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.061	0.032	12.753	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.004	0.005	14.499	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.016	-0.011	17.901	0.058	0.058	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.782	-0.893	16.890	0.504	0.504	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.007	-0.001	19.765	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.005	20.928	0.043	0.043	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.010	19.409	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.018	-0.023	23.735	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.010	-0.002	26.655	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.040	0.025	21.936	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.024	0.012	25.128	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.016	0.004	26.987	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.016	27.709	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.006	0.007	26.127	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	0.000	28.280	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.037	31.457	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.039	0.022	29.509	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.007	30.946	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.010	-0.002	32.437	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.052	-0.017	33.911	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.040	-0.033	32.059	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.021	0.002	35.059	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.853	-0.917	32.497	0.159	0.159	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.948	0.947	35.551	-0.111	-0.111	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.086	-0.059	32.767	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.029	0.021	33.929	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.011	37.159	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.002	-0.010	39.588	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.956	42.293	-0.075	-0.075	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.029	-0.007	41.887	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.043	-0.008	42.469	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.047	-0.041	38.517	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.011	0.010	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.054	0.024	35.953	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	-0.021	37.886	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.829	-0.884	38.975	0.085	0.085	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.018	31.780	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	0.003	34.062	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.003	34.344	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.029	-0.015	33.528	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.003	30.564	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.011	29.984	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.957	30.458	-0.086	-0.086	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.011	-0.009	28.901	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.040	-0.009	24.986	0.011	0.011	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	0.000	25.081	0.029	0.029	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.890	-0.929	25.222	0.200	0.200	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.001	27.257	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	-0.001	30.404	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.038	-0.001	31.868	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.032	-0.043	34.239	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.855	-0.925	32.790	0.132	0.132	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.003	28.191	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.016	32.481	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.828	-0.911	35.803	0.120	0.120	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.051	-0.022	29.929	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.046	-0.021	30.922	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.031	34.248	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.022	35.395	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.017	0.014	31.418	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.015	36.157	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.016	38.848	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.060	-0.028	36.326	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.025	-0.038	37.170	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.019	40.399	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.013	38.937	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.040	0.041	39.842	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.071	0.030	35.683	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.014	37.567	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.792	-0.884	39.749	0.096	0.096	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.035	0.005	34.460	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.035	35.090	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.007	0.015	36.174	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.006	36.225	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.001	29.709	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.861	0.929	33.358	-0.086	-0.086	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.859	-0.942	35.477	0.090	0.090	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	0.006	31.789	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.021	28.895	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.109	-0.045	32.108	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.088	-0.053	35.204	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.027	31.675	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.011	28.045	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.043	-0.017	32.554	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.000	32.414	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.886	0.967	33.215	-0.115	-0.115	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.022	-0.004	28.801	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.020	0.002	29.161	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	-0.002	27.844	0.014	0.014	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.003	26.812	0.015	0.015	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	0.000	24.315	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.010	25.131	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.017	20.605	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.019	25.258	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.779	-0.870	20.376	0.398	0.398	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.739	-0.822	19.914	0.373	0.373	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.782	-0.879	15.445	0.641	0.641	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.011	20.104	0.022	0.022	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.010	-0.015	22.649	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.037	-0.011	25.081	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.042	0.026	26.554	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.824	22.969	0.388	0.388	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	0.002	26.132	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.039	0.019	28.741	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.836	0.941	23.907	-0.349	-0.349	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.001	-0.016	24.904	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.059	-0.032	29.208	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.068	-0.049	32.559	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.015	0.009	31.708	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.017	30.406	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.022	-0.011	29.995	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.952	-0.973	26.568	0.274	0.274	0.000	0.000	0.000	0.000
306	A	509	HOH	0	-0.062	-0.052	15.845	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	540	HOH	0	-0.005	-0.023	12.346	0.015	0.015	0.000	0.000	0.000	0.000
308	A	542	HOH	0	-0.030	-0.038	20.508	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	552	HOH	0	-0.063	-0.055	23.355	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	554	HOH	0	0.001	-0.014	16.707	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	564	HOH	0	-0.027	-0.033	13.548	0.028	0.028	0.000	0.000	0.000	0.000
312	A	567	HOH	0	-0.037	-0.029	43.840	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	568	HOH	0	-0.021	-0.030	10.677	0.131	0.131	0.000	0.000	0.000	0.000
314	A	569	HOH	0	-0.023	-0.048	24.221	0.011	0.011	0.000	0.000	0.000	0.000
315	A	583	HOH	0	-0.003	0.000	21.953	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	594	HOH	0	0.029	0.015	24.421	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	601	HOH	0	0.018	-0.005	24.380	0.006	0.006	0.000	0.000	0.000	0.000
318	A	613	HOH	0	-0.013	-0.008	21.541	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	629	HOH	0	-0.018	-0.027	17.371	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	631	HOH	0	-0.002	-0.001	21.937	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	640	HOH	0	0.044	0.029	17.633	0.011	0.011	0.000	0.000	0.000	0.000
322	A	663	HOH	0	-0.035	-0.038	4.575	-0.219	-0.173	0.000	-0.015	-0.031	0.000
323	A	665	HOH	0	-0.008	-0.048	6.748	0.090	0.090	0.000	0.000	0.000	0.000
324	A	668	HOH	0	0.002	-0.008	10.518	0.034	0.034	0.000	0.000	0.000	0.000
325	A	670	HOH	0	-0.005	-0.009	8.672	0.047	0.047	0.000	0.000	0.000	0.000
326	A	682	HOH	0	0.057	0.035	42.542	0.000	0.000	0.000	0.000	0.000	0.000
327	A	690	HOH	0	0.002	-0.009	25.436	0.002	0.002	0.000	0.000	0.000	0.000
328	A	698	HOH	0	0.007	0.003	42.305	0.000	0.000	0.000	0.000	0.000	0.000
329	A	700	HOH	0	0.032	0.019	41.538	0.002	0.002	0.000	0.000	0.000	0.000
330	A	704	HOH	0	-0.027	-0.024	16.177	0.004	0.004	0.000	0.000	0.000	0.000
331	A	724	HOH	0	0.015	0.008	40.586	0.000	0.000	0.000	0.000	0.000	0.000
332	A	790	HOH	0	-0.026	-0.019	25.272	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #333(A:404:TU8)