FMO DATABASE

FMODB ID: M99KZ

Calculation Name: 6W63-AB-Docking457-pose4

Preferred Name:

Target Type:

Ligand Name: n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1h-imidazole-4-carboxamide

ligand 3-letter code: X77

PDB ID: 6W63

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: Docking

Registration Date: 2024-01-29

Reference: Handa, Y.; Okuwaki, K.; Kawashima, Y.; Hatada, R.; Mochizuki, Y.; Komeiji, Y.; Tanaka, S.; Furuishi, T.; Yonemochi, E.; Honma, T.; Fukuzawa, K. Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations. J. Phys. Chem. B 2024, 128, 10, 2249-2265

DOI: 10.1021/acs.jpcb.3c05564

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll(Heavy atoms were optimized with constraints.)
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	309
LigandResidueName	1UN
LigandFragmentNumber	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4392590.00893
FMO2-HF: Nuclear repulsion	4268877.286569
FMO2-HF: Total energy	-123712.722361
FMO2-MP2: Total energy	-124060.845073

3D Structure

Snapshot

Ligand structure

1UN

Ligand Interaction

Ligand binding energy (frag 306-309 : frag 1-305)

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.
-174.3026	-145.8603	89.8697	-33.4269	-84.8851	0.1365

Interactive mode: IFIE and PIEDA for fragment #306(B:201:1UN)

Summations of interaction energy for fragment #306(B:201:1UN)

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.
-74.81	-83.933	25.484	6.697	-23.06	-0.085

Interaction energy analysis for fragmet #306(B:201:1UN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.636 / q_NPA : 0.792

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].
24	A	24	THR	0	0.015	-0.007	3.541	1.880	2.146	0.009	-0.045	-0.230	0.000
25	A	25	THR	0	-0.028	0.005	2.548	-4.673	-2.773	2.633	-1.245	-3.288	-0.014
26	A	26	THR	0	-0.002	-0.007	4.192	3.774	3.936	0.000	-0.023	-0.139	0.000
41	A	41	HIS	0	-0.037	-0.030	3.498	-6.390	-4.621	0.070	-0.685	-1.154	-0.006
42	A	42	VAL	0	-0.007	0.000	3.300	-9.075	-7.709	0.041	-0.585	-0.822	-0.005
43	A	43	ILE	0	-0.047	-0.033	4.701	0.825	0.990	-0.002	-0.011	-0.152	0.000
44	A	44	CYS	0	-0.068	-0.014	2.643	3.868	5.070	0.576	-0.385	-1.394	-0.001
45	A	45	THR	0	-0.013	-0.038	2.486	-6.209	-4.708	3.709	-1.669	-3.540	-0.020
46	A	46	SER	0	-0.040	-0.056	2.448	-8.691	-6.089	2.152	-1.211	-3.544	-0.016
47	A	47	GLU	-1	-0.876	-0.918	2.927	-26.688	-27.547	0.203	1.084	-0.428	0.000
48	A	48	ASP	-1	-0.853	-0.905	4.495	-29.809	-29.692	-0.002	-0.009	-0.107	0.000
49	A	49	MET	0	-0.033	-0.008	2.199	-6.823	-13.034	15.944	-2.854	-6.880	-0.020
50	A	50	LEU	0	0.030	0.025	5.051	1.160	1.194	-0.002	-0.004	-0.028	0.000
142	A	142	ASN	0	0.037	0.008	4.273	-8.023	-7.766	-0.001	-0.018	-0.237	0.000
145	A	145	CYS	0	-0.090	-0.039	5.090	0.617	0.731	-0.001	-0.045	-0.068	0.000
189	A	189	GLN	0	-0.038	-0.014	4.377	1.502	1.704	-0.002	-0.012	-0.188	0.000
309	B	201	1UN	0	-0.304	-0.292	2.553	22.194	8.484	0.157	14.414	-0.861	-0.003
1	A	1	SER	1	0.837	0.911	41.294	7.455	7.455	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.059	0.030	38.238	-0.051	-0.051	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	0.000	32.489	0.032	0.032	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.966	30.733	9.392	9.392	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.933	0.975	24.433	11.648	11.648	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.001	27.687	-0.101	-0.101	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.004	0.000	24.232	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.016	-0.013	25.573	0.440	0.440	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.001	25.895	-0.353	-0.353	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.029	22.939	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.018	0.023	24.373	-0.320	-0.320	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.928	0.954	26.284	9.936	9.936	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.024	20.218	-0.139	-0.139	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.841	-0.901	21.517	-13.102	-13.102	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.078	-0.024	21.919	-0.298	-0.298	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.017	20.799	0.330	0.330	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	-0.001	15.201	-0.481	-0.481	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.004	14.976	0.649	0.649	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	0.004	11.891	-0.443	-0.443	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.015	9.890	1.329	1.329	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.043	0.014	8.688	-2.998	-2.998	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.011	0.011	6.845	2.518	2.518	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.001	6.338	-3.072	-3.072	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.026	5.057	-4.383	-4.383	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.030	-0.008	8.117	4.238	4.238	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.003	-0.008	10.826	-1.432	-1.432	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.009	13.318	0.811	0.811	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.020	16.757	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	-0.001	19.550	0.479	0.479	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.792	-0.902	22.556	-11.566	-11.566	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.888	-0.920	23.493	-12.068	-12.068	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	-0.002	18.669	-0.296	-0.296	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.002	14.420	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.018	0.009	14.960	-0.439	-0.439	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	-0.004	9.373	0.205	0.205	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.030	6.754	1.068	1.068	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.856	0.912	7.594	23.825	23.825	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.077	-0.048	8.304	1.979	1.979	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.020	0.043	6.467	2.152	2.152	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.008	8.885	1.522	1.522	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.044	-0.003	6.624	-1.017	-1.017	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.871	-0.955	11.252	-19.286	-19.286	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.856	-0.900	13.609	-17.944	-17.944	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.004	-0.001	7.310	0.534	0.534	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.049	-0.036	11.157	0.209	0.209	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.006	0.007	12.527	0.854	0.854	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.815	0.891	11.543	20.119	20.119	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.870	0.959	7.861	25.691	25.691	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.005	-0.023	13.797	1.072	1.072	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.004	15.184	-1.289	-1.289	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.015	0.011	16.240	-0.675	-0.675	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	0.013	11.975	0.218	0.218	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.008	-0.005	9.980	-1.591	-1.591	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.009	0.012	12.524	1.365	1.365	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.004	13.473	-1.282	-1.282	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.017	-0.007	15.337	0.384	0.384	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.074	0.040	17.355	-0.712	-0.712	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.007	19.642	0.794	0.794	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.051	-0.039	19.703	-0.200	-0.200	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.004	0.013	21.843	0.205	0.205	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	0.003	18.798	-0.309	-0.309	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.006	19.248	0.644	0.644	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.970	19.406	11.320	11.320	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.011	15.964	0.275	0.275	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.038	19.329	0.267	0.267	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.001	20.040	0.549	0.549	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.872	0.925	15.143	16.111	16.111	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.038	-0.003	16.592	0.623	0.623	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.014	0.025	13.055	-1.741	-1.741	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.009	0.021	15.336	1.069	1.069	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.019	-0.003	15.666	-0.483	-0.483	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.034	-0.017	10.719	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.000	10.750	-2.443	-2.443	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.015	9.641	0.969	0.969	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.897	0.947	12.803	14.953	14.953	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.017	12.533	0.448	0.448	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.885	0.948	16.796	12.213	12.213	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.022	18.993	-0.247	-0.247	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.881	-0.953	21.635	-11.539	-11.539	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.002	24.162	0.631	0.631	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.011	24.182	-0.507	-0.507	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.017	22.816	0.712	0.712	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.003	25.390	0.255	0.255	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.939	26.151	11.584	11.584	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.013	0.017	25.334	-0.445	-0.445	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.031	-0.002	25.366	0.462	0.462	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.899	0.934	27.964	8.970	8.970	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.043	-0.030	23.903	-0.287	-0.287	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.940	0.966	26.420	10.948	10.948	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.011	20.622	-0.405	-0.405	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.021	-0.019	23.185	0.555	0.555	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.887	18.427	14.686	14.686	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.018	20.797	0.631	0.631	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.014	-0.005	23.604	-0.173	-0.173	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.035	-0.001	23.449	-0.120	-0.120	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.021	24.435	0.509	0.509	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.039	-0.016	25.290	0.499	0.499	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.033	23.789	-0.565	-0.565	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.003	17.422	0.060	0.060	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.008	21.885	0.045	0.045	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.008	0.001	15.329	-0.402	-0.402	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.013	17.937	0.596	0.596	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.001	0.006	14.144	-0.955	-0.955	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.022	0.006	13.423	1.525	1.525	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.032	0.007	9.925	-2.276	-2.276	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	-0.007	11.227	0.169	0.169	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.024	12.755	1.163	1.163	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.023	15.081	1.546	1.546	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.024	16.641	-0.882	-0.882	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.051	-0.012	16.265	0.077	0.077	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	0.003	18.331	0.722	0.722	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.007	18.799	-0.663	-0.663	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	0.003	14.463	0.584	0.584	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.065	0.040	20.841	-0.618	-0.618	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	0.001	18.332	-0.460	-0.460	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.049	0.013	20.805	0.585	0.585	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.060	0.004	17.735	-0.917	-0.917	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.709	0.803	19.663	13.522	13.522	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.026	21.711	-0.370	-0.370	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.007	19.346	-0.296	-0.296	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.037	-0.036	18.566	-0.717	-0.717	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.042	-0.022	15.236	-1.024	-1.024	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	0.000	14.365	1.081	1.081	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.941	0.973	15.043	12.626	12.626	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.049	0.030	14.594	0.880	0.880	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.011	14.226	0.190	0.190	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.040	-0.031	9.320	0.370	0.370	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.047	9.209	-0.756	-0.756	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.013	5.335	2.956	2.956	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.017	7.186	2.023	2.023	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.009	7.753	0.784	0.784	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.025	0.000	10.988	2.621	2.621	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.004	13.230	-0.600	-0.600	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.027	16.093	0.412	0.412	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.030	18.577	0.163	0.163	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.006	22.227	0.347	0.347	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.018	25.805	-0.150	-0.150	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.879	-0.930	28.759	-10.068	-10.068	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.006	-0.015	32.088	0.072	0.072	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.793	-0.895	33.463	-9.134	-9.134	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.074	-0.026	29.443	-0.240	-0.240	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.005	24.427	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.003	25.869	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.032	-0.001	20.247	-0.292	-0.292	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.012	0.007	20.143	0.345	0.345	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.027	0.016	11.872	-0.166	-0.166	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.036	11.627	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.022	0.005	7.644	0.833	0.833	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.011	-0.004	7.438	-4.059	-4.059	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.010	0.010	5.388	-9.070	-9.070	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.856	-0.917	5.709	-23.916	-23.916	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.001	0.004	7.391	-2.536	-2.536	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.044	0.011	9.825	0.700	0.700	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.054	-0.032	11.130	0.553	0.553	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.021	11.605	1.277	1.277	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.003	12.601	0.703	0.703	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.039	9.306	-1.073	-1.073	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.015	10.183	2.021	2.021	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.035	0.000	10.158	-2.764	-2.764	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	0.009	12.028	0.665	0.665	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.845	14.485	-15.801	-15.801	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.016	16.218	-1.045	-1.045	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.935	-0.951	17.955	-13.306	-13.306	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	-0.002	14.461	-0.108	-0.108	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.006	-0.003	14.644	-1.135	-1.135	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.015	9.059	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.047	-0.016	15.085	1.792	1.792	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.012	16.178	-0.799	-0.799	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.029	17.279	-0.242	-0.242	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.018	-0.004	12.240	-0.306	-0.306	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.001	-0.012	11.124	0.548	0.548	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.752	-0.868	6.792	-31.731	-31.731	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.933	0.960	6.335	22.735	22.735	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.037	0.006	6.708	3.294	3.294	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.006	0.021	10.468	-1.027	-1.027	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.027	0.008	9.493	2.939	2.939	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.000	-0.001	13.485	-1.135	-1.135	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.012	0.009	16.040	0.420	0.420	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.014	17.785	0.483	0.483	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.010	-0.014	21.159	-0.490	-0.490	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.793	-0.888	21.883	-13.182	-13.182	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.011	23.736	0.481	0.481	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.025	-0.008	26.314	-0.343	-0.343	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.002	0.009	25.076	0.287	0.287	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.022	29.497	0.122	0.122	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.007	32.086	0.222	0.222	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.008	27.989	0.451	0.451	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.013	31.652	0.164	0.164	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.015	33.575	0.230	0.230	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.019	34.001	0.237	0.237	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	-0.006	33.030	0.210	0.210	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.006	35.195	0.164	0.164	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.005	-0.025	38.508	0.168	0.168	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.018	0.013	36.620	0.171	0.171	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.011	38.603	0.133	0.133	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.011	0.001	39.921	0.182	0.182	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.030	-0.008	40.668	0.173	0.173	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.029	38.950	0.189	0.189	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.026	-0.001	42.468	0.063	0.063	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.907	-0.958	40.701	-7.363	-7.363	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.985	0.970	43.161	6.331	6.331	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.031	40.873	0.186	0.186	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.017	0.008	41.480	0.093	0.093	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.003	44.722	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.035	-0.028	46.831	0.187	0.187	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.937	0.961	49.230	5.822	5.822	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.062	-0.029	49.705	0.154	0.154	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.014	49.217	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.074	-0.049	45.083	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.001	-0.016	47.996	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.027	41.186	-0.077	-0.077	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	-0.003	43.253	-0.272	-0.272	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.893	44.020	-6.634	-6.634	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.056	-0.028	38.066	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.008	38.889	-0.293	-0.293	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.004	39.429	-0.181	-0.181	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.011	40.465	-0.077	-0.077	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.042	0.019	36.537	-0.163	-0.163	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.033	0.016	35.656	-0.198	-0.198	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.905	0.951	35.318	7.453	7.453	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.014	34.898	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.051	-0.031	27.669	-0.163	-0.163	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	0.000	30.568	-0.310	-0.310	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.885	-0.936	28.712	-10.582	-10.582	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.013	32.350	0.266	0.266	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	0.009	34.880	-0.173	-0.173	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.021	-0.017	36.105	0.280	0.280	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.027	38.726	0.047	0.047	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.918	37.408	-8.106	-8.106	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.006	32.732	0.187	0.187	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.015	37.479	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.905	40.998	-7.199	-7.199	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.041	-0.017	34.966	0.031	0.031	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.067	-0.032	37.034	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.017	39.911	0.142	0.142	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.023	40.511	0.161	0.161	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.014	37.443	0.093	0.093	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.027	42.153	0.171	0.171	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.011	44.970	0.155	0.155	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.016	43.035	0.017	0.017	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.047	43.905	0.115	0.115	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.020	46.969	0.118	0.118	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	0.006	45.784	0.098	0.098	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.068	46.177	-0.170	-0.170	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.025	41.604	-0.050	-0.050	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.006	43.845	-0.100	-0.100	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.801	-0.890	45.824	-6.330	-6.330	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.003	41.280	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.032	41.674	-0.190	-0.190	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	0.005	42.733	-0.075	-0.075	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.018	0.014	43.760	0.028	0.028	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.011	0.005	36.694	-0.061	-0.061	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.915	0.955	40.341	6.790	6.790	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.873	-0.921	42.201	-6.620	-6.620	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.010	39.223	-0.037	-0.037	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.023	35.770	-0.123	-0.123	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.036	39.077	0.018	0.018	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.011	-0.006	42.102	0.042	0.042	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.023	39.214	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.016	35.687	0.193	0.193	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.047	-0.028	40.745	0.120	0.120	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.010	0.005	40.450	0.152	0.152	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.899	0.973	40.953	6.848	6.848	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.013	0.001	37.384	-0.142	-0.142	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.024	-0.008	37.157	0.211	0.211	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.038	-0.017	35.605	-0.235	-0.235	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.008	35.028	-0.223	-0.223	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.014	0.015	31.468	-0.193	-0.193	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	0.005	33.347	0.277	0.277	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.021	-0.013	29.077	0.063	0.063	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.006	32.755	0.090	0.090	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.876	-0.932	28.193	-11.152	-11.152	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.743	-0.845	26.636	-11.204	-11.204	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.864	-0.934	22.602	-13.451	-13.451	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.056	-0.031	26.779	-0.152	-0.152	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.027	0.002	28.398	0.338	0.338	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.001	31.042	0.141	0.141	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.015	31.824	0.215	0.215	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.757	-0.828	29.041	-10.610	-10.610	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.000	32.173	0.106	0.106	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.041	0.019	35.148	0.182	0.182	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.910	0.973	28.477	10.412	10.412	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.008	-0.016	31.836	0.179	0.179	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.093	-0.046	35.457	0.132	0.132	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.062	-0.050	38.557	0.227	0.227	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.003	38.099	0.144	0.144	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.012	35.752	0.048	0.048	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	-0.001	35.431	-0.156	-0.156	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.983	-0.990	32.224	-9.187	-9.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(B:201:1UN)