FMO DATABASE

FMODB ID: N3QNQ

Calculation Name: 6W79-A-Xray89

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: 6W79

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-03

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

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	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4609057.978435
FMO2-HF: Nuclear repulsion	4481634.971298
FMO2-HF: Total energy	-127423.007137
FMO2-MP2: Total energy	-127781.821142

3D Structure

Snapshot

Ligand structure

X77

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.
-149.415	-110.506	66.681	-28.565	-77.027	-0.047

Interactive mode: IFIE and PIEDA for fragment #356(A:402:X77 )

Summations of interaction energy for fragment #356(A:402:X77 )

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.
-149.415	-110.506	66.681	-28.565	-77.027	0.047

Interaction energy analysis for fragmet #356(A:402:X77 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.044

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	0.051	0.022	33.780	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.031	-0.008	30.083	0.024	0.024	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.033	0.018	25.362	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.953	0.968	21.219	-0.801	-0.801	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.907	0.962	16.764	-1.087	-1.087	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.003	20.179	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.014	17.232	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.015	19.179	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.001	-0.009	19.842	0.105	0.105	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	-0.017	17.777	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.030	19.628	0.046	0.046	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.836	0.899	22.139	-0.789	-0.789	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.022	0.013	16.290	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.788	-0.863	17.423	1.502	1.502	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.026	17.675	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.027	-0.013	17.546	-0.175	-0.175	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.008	11.732	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.001	11.936	-0.187	-0.187	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.013	0.007	8.300	0.654	0.654	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.028	-0.007	7.801	-0.221	-0.221	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.025	0.012	6.717	-0.505	-0.505	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.043	-0.014	7.714	0.484	0.484	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.016	8.119	-0.668	-0.668	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.011	-0.008	8.575	0.326	0.326	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	0.008	2.906	-0.367	0.401	0.223	-0.259	-0.732	-0.001
26	A	26	THR	0	0.017	-0.007	4.067	-0.038	0.238	0.000	-0.033	-0.244	0.000
27	A	27	LEU	0	-0.056	-0.028	2.245	-4.992	-2.110	1.865	-1.750	-2.997	-0.012
28	A	28	ASN	0	-0.037	-0.020	4.019	-1.519	-1.303	0.003	-0.056	-0.163	0.000
29	A	29	GLY	0	0.019	0.001	7.473	-0.487	-0.487	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.004	10.392	0.270	0.270	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.021	13.947	-0.232	-0.232	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.013	-0.010	16.782	0.089	0.089	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.890	20.135	0.355	0.355	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.848	-0.903	21.668	0.129	0.129	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.024	-0.013	17.553	-0.120	-0.120	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.003	12.550	0.149	0.149	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.006	13.614	-0.243	-0.243	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	0.000	8.250	0.346	0.346	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.021	5.707	-0.205	-0.205	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.847	0.889	6.604	0.312	0.312	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.060	-0.041	2.434	-11.758	-6.575	4.856	-2.352	-7.688	-0.007
42	A	42	VAL	0	0.006	0.009	3.848	-3.179	-2.666	0.005	-0.143	-0.375	-0.001
43	A	43	ILE	0	-0.052	-0.031	4.880	0.675	0.765	0.000	-0.003	-0.087	0.000
44	A	44	CYS	0	-0.068	-0.021	3.172	0.072	0.658	0.997	-0.321	-1.260	-0.002
45	A	45	THR	0	-0.019	0.009	5.091	-0.459	-0.395	0.000	-0.004	-0.061	0.000
46	A	46	ALA	0	0.041	0.010	5.515	-0.633	-0.633	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.921	-0.975	6.527	-2.856	-2.856	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.882	-0.941	7.257	-2.451	-2.451	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.009	0.002	2.452	-4.885	-3.073	3.102	-0.877	-4.038	-0.006
50	A	50	LEU	0	-0.025	-0.010	3.420	-0.736	0.195	0.035	-0.422	-0.544	-0.003
51	A	51	ASN	0	-0.098	-0.053	6.012	0.478	0.478	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.042	0.038	4.195	0.145	0.298	0.000	-0.014	-0.139	0.000
53	A	53	ASN	0	0.027	0.014	7.236	0.322	0.322	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.018	-0.035	3.099	-0.794	-0.267	0.024	-0.114	-0.437	0.000
55	A	55	GLU	-1	-0.931	-0.953	9.943	-0.777	-0.777	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.846	-0.896	13.027	-1.304	-1.304	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.010	-0.009	7.410	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	-0.024	11.537	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.020	13.262	0.126	0.126	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.796	0.884	13.893	1.411	1.411	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.874	0.963	10.673	2.487	2.487	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.035	0.013	16.062	0.154	0.154	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.005	16.527	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.028	0.007	16.816	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.037	-0.007	13.806	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.003	0.000	10.304	-0.270	-0.270	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.007	0.015	11.910	0.253	0.253	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.008	11.454	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.011	0.004	12.649	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.046	0.018	13.625	0.200	0.200	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.014	15.654	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.003	-0.013	16.354	0.032	0.032	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	0.001	18.912	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.008	-0.004	15.273	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.009	-0.002	16.701	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.879	0.932	17.480	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.017	15.190	0.047	0.047	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.080	-0.053	18.613	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.009	19.708	0.019	0.019	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.006	0.006	15.597	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.002	0.017	16.574	0.049	0.049	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.037	0.028	11.638	-0.124	-0.124	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.004	0.010	13.618	0.092	0.092	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.069	-0.039	13.045	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	-0.014	7.564	-0.276	-0.276	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.005	0.018	8.314	-0.143	-0.143	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.006	-0.005	9.541	-0.163	-0.163	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.877	0.936	12.566	0.318	0.318	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.009	11.705	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.872	0.938	16.036	0.116	0.116	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.002	17.060	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.842	-0.925	20.078	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.018	-0.001	21.995	0.024	0.024	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.025	0.001	22.001	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.034	-0.024	19.636	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	-0.001	22.511	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.905	0.951	21.281	-0.819	-0.819	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.016	22.685	0.089	0.089	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	0.001	22.448	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.004	0.991	25.383	-0.528	-0.528	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.066	-0.042	22.222	0.099	0.099	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.922	0.947	23.768	-0.771	-0.771	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.017	0.015	18.991	0.134	0.134	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.025	-0.021	20.570	-0.108	-0.108	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.807	0.881	15.270	-0.777	-0.777	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.032	-0.012	16.074	-0.099	-0.099	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.001	-0.016	19.882	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.005	-0.012	19.143	0.085	0.085	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.028	19.266	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.002	0.006	20.331	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.044	-0.039	17.683	0.135	0.135	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.001	12.073	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.014	15.496	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.016	8.929	0.081	0.081	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.006	12.351	-0.246	-0.246	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.044	0.040	8.083	0.493	0.493	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.011	8.985	-1.223	-1.223	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	0.003	5.863	1.916	1.916	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.007	7.135	-0.744	-0.744	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.017	8.599	-0.708	-0.708	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.025	10.767	-0.482	-0.482	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.018	-0.037	12.682	0.536	0.536	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.010	11.060	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.002	12.489	-0.343	-0.343	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.013	12.590	0.306	0.306	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.004	0.001	7.194	-0.247	-0.247	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.011	0.003	13.880	0.275	0.275	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.035	-0.009	11.337	0.143	0.143	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.028	14.014	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.031	13.518	0.226	0.226	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.744	0.845	14.079	-1.222	-1.222	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.051	0.032	16.556	0.046	0.046	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.028	0.009	14.099	0.169	0.169	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.030	0.022	14.029	0.130	0.130	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.000	0.005	10.616	0.252	0.252	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.008	8.404	-0.369	-0.369	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.925	0.961	8.895	-0.773	-0.773	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.060	0.046	7.000	-0.220	-0.220	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.012	-0.010	6.263	-0.711	-0.711	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.002	2.277	-0.182	0.601	1.526	-0.769	-1.540	0.005
141	A	141	LEU	0	0.060	0.036	2.763	-7.485	-5.249	0.935	-1.149	-2.022	-0.011
142	A	142	ASN	0	0.056	0.015	2.300	-1.227	3.449	4.085	-2.912	-5.849	0.008
143	A	143	GLY	0	0.038	0.025	2.065	-15.846	-15.579	6.252	-1.620	-4.898	0.042
144	A	144	SER	0	0.008	0.015	3.132	-7.704	-7.186	0.459	0.940	-1.917	0.005
145	A	145	CYS	0	-0.054	-0.008	2.833	-6.736	-5.224	6.903	-1.857	-6.558	0.009
146	A	146	GLY	0	0.059	0.009	5.069	-2.665	-2.476	0.000	-0.015	-0.175	0.000
147	A	147	SER	0	-0.047	-0.022	7.575	-1.449	-1.449	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.014	-0.016	9.475	0.037	0.037	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.021	12.117	0.088	0.088	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.032	13.861	-0.297	-0.297	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.021	-0.008	17.609	0.021	0.021	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.066	-0.028	20.782	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.875	-0.936	23.851	0.606	0.606	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.014	0.011	27.438	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.905	-0.941	27.756	0.633	0.633	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.046	-0.012	26.071	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.000	20.541	0.033	0.033	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.032	-0.012	22.177	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.069	0.024	16.958	0.121	0.121	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.001	0.011	15.984	-0.170	-0.170	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.021	0.018	7.159	-0.632	-0.632	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.017	0.031	9.262	-0.230	-0.230	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.010	-0.007	1.947	-18.569	-21.658	10.930	-3.561	-4.279	0.037
164	A	164	HIS	0	-0.001	-0.003	4.325	-1.660	-1.239	0.000	-0.074	-0.348	0.000
165	A	165	MET	0	0.012	0.008	2.408	-12.662	-6.075	5.789	-3.621	-8.756	-0.001
166	A	166	GLU	-1	-0.845	-0.905	1.839	-20.160	-19.620	13.571	-3.892	-10.218	0.015
167	A	167	LEU	0	-0.015	-0.008	2.529	-10.977	-7.237	1.189	-1.933	-2.996	-0.024
168	A	168	PRO	0	0.044	0.008	4.211	-0.657	-0.346	0.000	-0.015	-0.297	0.000
169	A	169	THR	0	-0.044	-0.016	5.394	0.008	0.025	0.000	-0.003	-0.014	0.000
170	A	170	GLY	0	0.044	0.035	6.456	0.099	0.099	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	0.005	6.641	0.437	0.437	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.061	-0.050	3.167	0.579	1.743	0.080	-0.310	-0.933	0.000
173	A	173	ALA	0	0.043	0.015	6.446	-1.912	-1.912	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	0.007	6.882	1.961	1.961	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.002	8.991	-0.751	-0.751	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.843	11.483	1.123	1.123	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.001	-0.012	13.776	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.856	-0.912	15.980	0.201	0.201	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	0.008	11.997	-0.209	-0.209	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.810	0.887	11.714	-0.567	-0.567	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.061	0.014	5.628	0.172	0.172	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.054	-0.008	11.700	-0.359	-0.359	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.053	0.018	12.414	0.228	0.228	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.026	12.083	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.019	0.006	7.459	-0.150	-0.150	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.003	-0.004	6.703	-0.144	-0.144	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.697	-0.806	3.265	-2.012	-1.279	0.071	-0.166	-0.638	0.001
188	A	188	ARG	1	0.946	0.977	2.395	-1.896	-0.527	1.933	-1.173	-2.128	-0.008
189	A	189	GLN	0	0.031	0.026	2.421	-1.983	0.304	1.807	-0.276	-3.819	0.001
190	A	190	THR	0	-0.017	-0.016	3.387	-0.293	-0.158	0.038	0.284	-0.456	0.000
191	A	191	ALA	0	0.004	-0.007	3.907	-0.481	-0.194	0.003	-0.078	-0.212	0.000
192	A	192	GLN	0	-0.024	0.008	3.950	-0.021	0.175	0.000	-0.016	-0.181	0.000
193	A	193	ALA	0	0.036	0.001	6.360	-0.195	-0.195	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.029	-0.012	8.722	0.158	0.158	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.016	10.942	-0.188	-0.188	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.022	-0.020	14.525	0.072	0.072	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.906	16.672	0.939	0.939	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.011	18.440	-0.086	-0.086	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.008	0.000	21.178	0.088	0.088	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.047	-0.019	19.377	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.021	-0.024	23.847	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.009	0.001	27.038	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.017	21.869	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.019	0.012	25.619	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.004	27.345	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.009	0.011	27.693	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.005	-0.010	25.833	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.002	28.595	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.031	31.885	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.015	29.856	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.024	-0.003	31.825	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.047	0.028	33.154	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.010	0.009	33.832	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.032	0.016	31.358	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.010	0.024	35.552	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.880	-0.906	35.668	0.304	0.304	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.928	0.933	37.321	-0.252	-0.252	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.064	-0.036	34.048	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.000	35.207	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.000	37.993	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.009	-0.027	40.264	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.932	0.964	43.085	-0.150	-0.150	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.069	-0.031	43.561	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.007	43.029	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.060	-0.035	38.981	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.007	-0.013	42.449	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.073	0.029	36.168	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.009	0.003	38.161	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.906	38.748	0.158	0.158	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.054	-0.027	32.344	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.048	0.014	34.427	0.022	0.022	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.010	0.007	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.030	-0.014	34.469	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	0.001	31.046	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.003	-0.003	29.922	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.865	0.952	29.551	-0.164	-0.164	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.005	-0.009	29.324	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.007	21.979	0.031	0.031	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.052	0.028	25.400	0.051	0.051	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.802	-0.863	23.992	0.550	0.550	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.005	27.718	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.009	0.026	30.597	0.029	0.029	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.012	-0.034	31.813	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.001	-0.023	34.428	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.798	-0.881	33.017	0.317	0.317	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.001	0.004	28.022	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.018	-0.013	32.683	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.912	35.902	0.283	0.283	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.041	-0.010	30.087	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.017	0.000	31.146	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.017	0.019	34.503	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.024	35.677	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.051	0.031	31.277	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.053	-0.035	36.012	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.020	38.782	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.055	-0.019	36.530	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.002	-0.013	37.228	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.024	0.028	40.432	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.001	39.093	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.063	40.050	0.017	0.017	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.032	35.910	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.006	37.863	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.791	-0.885	40.038	0.214	0.214	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.017	34.896	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.037	35.574	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.026	-0.008	36.649	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.025	0.025	37.042	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	-0.002	30.437	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.883	0.936	34.171	-0.202	-0.202	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.848	-0.911	36.247	0.194	0.194	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	-0.001	32.702	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.021	29.626	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.104	-0.049	33.173	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.023	-0.015	36.397	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.020	33.178	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.017	29.568	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.046	-0.025	34.169	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.005	33.896	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.871	0.962	34.660	-0.253	-0.253	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.013	-0.004	30.107	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.014	0.009	30.277	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.000	0.003	28.504	0.029	0.029	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.008	0.005	27.866	0.039	0.039	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	0.007	25.415	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.004	-0.022	26.675	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.031	-0.008	21.860	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.026	0.008	26.535	0.022	0.022	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.871	-0.933	21.926	0.748	0.748	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.745	-0.821	20.355	0.769	0.769	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.815	-0.887	16.334	1.205	1.205	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.018	20.195	0.100	0.100	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.003	0.002	22.267	-0.079	-0.079	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	0.002	24.830	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.009	0.003	25.130	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.731	-0.816	22.409	0.981	0.981	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.017	0.004	25.619	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.004	0.005	28.507	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.845	0.950	21.653	-0.976	-0.976	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.051	-0.042	24.261	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.046	-0.013	28.816	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.033	0.026	31.951	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.049	0.026	35.502	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.067	-0.036	37.623	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	-0.008	38.971	0.020	0.020	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.059	-0.014	38.894	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.897	-0.934	41.011	0.251	0.251	0.000	0.000	0.000	0.000
307	A	525	HOH	0	-0.017	-0.033	29.079	0.012	0.012	0.000	0.000	0.000	0.000
308	A	528	HOH	0	-0.027	-0.041	14.549	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	538	HOH	0	-0.008	-0.016	21.448	0.013	0.013	0.000	0.000	0.000	0.000
310	A	552	HOH	0	-0.005	-0.005	6.920	0.325	0.325	0.000	0.000	0.000	0.000
311	A	562	HOH	0	-0.014	-0.024	33.094	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	564	HOH	0	0.019	-0.004	12.633	-0.064	-0.064	0.000	0.000	0.000	0.000
313	A	566	HOH	0	-0.074	-0.052	33.267	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	569	HOH	0	-0.003	-0.021	12.145	0.006	0.006	0.000	0.000	0.000	0.000
315	A	579	HOH	0	-0.063	-0.044	27.100	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	589	HOH	0	-0.016	-0.038	16.691	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	596	HOH	0	0.000	-0.007	4.965	-1.256	-1.256	0.000	0.000	0.000	0.000
318	A	602	HOH	0	-0.039	-0.031	41.067	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	604	HOH	0	-0.009	-0.022	19.198	-0.049	-0.049	0.000	0.000	0.000	0.000
320	A	607	HOH	0	-0.039	-0.045	25.935	0.011	0.011	0.000	0.000	0.000	0.000
321	A	608	HOH	0	-0.039	-0.042	16.953	0.040	0.040	0.000	0.000	0.000	0.000
322	A	609	HOH	0	0.009	0.000	24.282	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	613	HOH	0	-0.027	-0.021	12.544	-0.081	-0.081	0.000	0.000	0.000	0.000
324	A	614	HOH	0	-0.007	-0.009	20.397	0.022	0.022	0.000	0.000	0.000	0.000
325	A	623	HOH	0	-0.038	-0.040	5.041	-0.502	-0.473	0.000	-0.001	-0.028	0.000
326	A	629	HOH	0	-0.019	-0.027	33.609	0.008	0.008	0.000	0.000	0.000	0.000
327	A	631	HOH	0	-0.003	-0.011	25.870	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	635	HOH	0	-0.022	-0.030	11.371	0.294	0.294	0.000	0.000	0.000	0.000
329	A	636	HOH	0	-0.016	-0.027	29.254	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	642	HOH	0	-0.011	-0.010	40.663	0.003	0.003	0.000	0.000	0.000	0.000
331	A	646	HOH	0	-0.024	-0.024	10.583	0.018	0.018	0.000	0.000	0.000	0.000
332	A	649	HOH	0	-0.038	-0.035	7.296	0.018	0.018	0.000	0.000	0.000	0.000
333	A	652	HOH	0	-0.056	-0.045	37.567	0.003	0.003	0.000	0.000	0.000	0.000
334	A	663	HOH	0	0.001	-0.001	31.046	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	671	HOH	0	-0.015	-0.012	32.558	0.009	0.009	0.000	0.000	0.000	0.000
336	A	672	HOH	0	-0.017	-0.037	24.353	0.028	0.028	0.000	0.000	0.000	0.000
337	A	676	HOH	0	-0.033	-0.030	39.691	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	684	HOH	0	-0.012	-0.007	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	687	HOH	0	-0.060	-0.045	20.823	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	693	HOH	0	-0.024	-0.019	18.020	0.022	0.022	0.000	0.000	0.000	0.000
341	A	696	HOH	0	0.019	0.003	12.815	-0.053	-0.053	0.000	0.000	0.000	0.000
342	A	700	HOH	0	-0.057	-0.040	9.153	-0.131	-0.131	0.000	0.000	0.000	0.000
343	A	702	HOH	0	0.001	-0.006	34.226	0.007	0.007	0.000	0.000	0.000	0.000
344	A	704	HOH	0	0.003	0.004	16.600	0.047	0.047	0.000	0.000	0.000	0.000
345	A	706	HOH	0	-0.017	-0.021	33.175	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	710	HOH	0	0.001	-0.003	9.424	0.054	0.054	0.000	0.000	0.000	0.000
347	A	748	HOH	0	0.010	0.004	9.818	-0.051	-0.051	0.000	0.000	0.000	0.000
348	A	749	HOH	0	-0.015	-0.004	23.425	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	753	HOH	0	0.003	-0.006	11.099	0.065	0.065	0.000	0.000	0.000	0.000
350	A	757	HOH	0	-0.016	-0.010	42.205	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	765	HOH	0	0.006	0.001	21.147	-0.035	-0.035	0.000	0.000	0.000	0.000
352	A	773	HOH	0	0.027	0.000	8.327	0.017	0.017	0.000	0.000	0.000	0.000
353	A	798	HOH	0	0.034	0.017	26.434	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	930	HOH	0	-0.033	-0.023	25.074	0.001	0.001	0.000	0.000	0.000	0.000
355	A	988	HOH	0	0.003	0.001	22.414	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #356(A:402:X77 )