FMO DATABASE

FMODB ID: Q829Y

Calculation Name: 7LLF-B-Xray89

Preferred Name:
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Target Type:
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Ligand Name: 5-[(azetidin-3-yl)amino]-n-[(1r)-1-{3-[5-({[(1r,3s)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide

ligand 3-letter code: Y54

PDB ID: 7LLF

Chain ID: B

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2021-03-24

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	328
LigandCharge	Y54=2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4734479.407324
FMO2-HF: Nuclear repulsion	4603894.907938
FMO2-HF: Total energy	-130584.499386
FMO2-MP2: Total energy	-130955.663735

3D Structure

Snapshot

Ligand structure

Y54

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.
-247.020	-198.496	94.150	-44.723	-97.951	0.292

Interactive mode: IFIE and PIEDA for fragment #328(B:404:Y54 )

Summations of interaction energy for fragment #328(B:404:Y54 )

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.
-247.02	-198.496	94.15	-44.723	-97.951	-0.292

Interaction energy analysis for fragmet #328(B:404:Y54 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.708 / q_NPA : 1.863

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	B	0	SER	0	-0.012	-0.011	51.392	-0.038	-0.038	0.000	0.000	0.000	0.000
2	B	1	GLU	-1	-0.898	-0.933	51.796	-11.263	-11.263	0.000	0.000	0.000	0.000
3	B	2	VAL	0	0.014	0.005	49.083	-0.172	-0.172	0.000	0.000	0.000	0.000
4	B	3	ARG	1	0.892	0.933	46.578	12.082	12.082	0.000	0.000	0.000	0.000
5	B	4	THR	0	-0.016	-0.012	45.832	-0.149	-0.149	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.042	-0.009	40.650	0.118	0.118	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.945	0.974	43.406	12.113	12.113	0.000	0.000	0.000	0.000
8	B	7	VAL	0	-0.003	0.000	37.814	-0.072	-0.072	0.000	0.000	0.000	0.000
9	B	8	PHE	0	0.022	0.013	37.096	0.310	0.310	0.000	0.000	0.000	0.000
10	B	9	THR	0	0.017	0.006	34.436	-0.239	-0.239	0.000	0.000	0.000	0.000
11	B	10	THR	0	0.050	0.017	30.650	0.067	0.067	0.000	0.000	0.000	0.000
12	B	11	VAL	0	0.049	0.017	28.350	-0.351	-0.351	0.000	0.000	0.000	0.000
13	B	12	ASP	-1	-0.736	-0.854	27.584	-18.625	-18.625	0.000	0.000	0.000	0.000
14	B	13	ASN	0	-0.118	-0.055	29.244	-0.155	-0.155	0.000	0.000	0.000	0.000
15	B	14	ILE	0	-0.061	-0.019	30.416	0.108	0.108	0.000	0.000	0.000	0.000
16	B	15	ASN	0	-0.025	-0.024	33.475	0.937	0.937	0.000	0.000	0.000	0.000
17	B	16	LEU	0	-0.041	-0.012	34.499	-0.337	-0.337	0.000	0.000	0.000	0.000
18	B	17	HIS	0	-0.015	-0.005	35.477	0.771	0.771	0.000	0.000	0.000	0.000
19	B	18	THR	0	-0.050	-0.036	39.011	-0.088	-0.088	0.000	0.000	0.000	0.000
20	B	19	GLN	0	-0.008	0.005	38.430	0.366	0.366	0.000	0.000	0.000	0.000
21	B	20	VAL	0	-0.045	-0.023	41.656	0.024	0.024	0.000	0.000	0.000	0.000
22	B	21	VAL	0	0.005	0.005	39.006	-0.113	-0.113	0.000	0.000	0.000	0.000
23	B	22	ASP	-1	-0.807	-0.895	42.409	-12.319	-12.319	0.000	0.000	0.000	0.000
24	B	23	MET	0	-0.024	-0.024	42.534	-0.145	-0.145	0.000	0.000	0.000	0.000
25	B	24	SER	0	-0.050	-0.037	42.898	-0.163	-0.163	0.000	0.000	0.000	0.000
26	B	25	MET	0	-0.036	-0.006	41.026	-0.201	-0.201	0.000	0.000	0.000	0.000
27	B	26	THR	0	-0.051	-0.052	35.839	-0.198	-0.198	0.000	0.000	0.000	0.000
28	B	27	TYR	0	0.055	-0.005	33.995	0.219	0.219	0.000	0.000	0.000	0.000
29	B	28	GLY	0	0.019	0.009	33.417	-0.034	-0.034	0.000	0.000	0.000	0.000
30	B	29	GLN	0	-0.078	-0.014	34.154	-0.058	-0.058	0.000	0.000	0.000	0.000
31	B	30	GLN	0	0.003	0.006	37.531	0.305	0.305	0.000	0.000	0.000	0.000
32	B	31	PHE	0	0.013	0.001	34.449	0.165	0.165	0.000	0.000	0.000	0.000
33	B	32	GLY	0	0.053	0.046	32.595	-0.313	-0.313	0.000	0.000	0.000	0.000
34	B	33	PRO	0	-0.030	-0.037	27.459	0.116	0.116	0.000	0.000	0.000	0.000
35	B	34	THR	0	0.022	0.017	29.506	0.236	0.236	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.033	-0.009	24.233	-0.304	-0.304	0.000	0.000	0.000	0.000
37	B	36	LEU	0	0.013	0.013	28.166	0.350	0.350	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.850	-0.920	26.692	-20.055	-20.055	0.000	0.000	0.000	0.000
39	B	38	GLY	0	0.040	0.023	23.585	-0.397	-0.397	0.000	0.000	0.000	0.000
40	B	39	ALA	0	-0.072	-0.028	24.074	-0.455	-0.455	0.000	0.000	0.000	0.000
41	B	40	ASP	-1	-0.805	-0.881	25.029	-19.444	-19.444	0.000	0.000	0.000	0.000
42	B	41	VAL	0	-0.016	-0.029	26.882	0.297	0.297	0.000	0.000	0.000	0.000
43	B	42	THR	0	0.011	-0.005	28.569	0.637	0.637	0.000	0.000	0.000	0.000
44	B	43	LYS	1	0.932	0.955	28.723	18.804	18.804	0.000	0.000	0.000	0.000
45	B	44	ILE	0	-0.006	0.010	31.108	0.323	0.323	0.000	0.000	0.000	0.000
46	B	45	LYS	1	0.899	0.936	34.740	13.889	13.889	0.000	0.000	0.000	0.000
47	B	46	PRO	0	0.022	0.021	38.133	-0.168	-0.168	0.000	0.000	0.000	0.000
48	B	47	HIS	0	-0.054	-0.027	36.935	0.180	0.180	0.000	0.000	0.000	0.000
49	B	48	ASN	0	0.063	0.005	40.089	-0.045	-0.045	0.000	0.000	0.000	0.000
50	B	49	SER	0	-0.023	-0.013	38.309	0.034	0.034	0.000	0.000	0.000	0.000
51	B	50	HIS	0	0.022	0.020	35.183	-0.032	-0.032	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.805	-0.883	38.582	-12.995	-12.995	0.000	0.000	0.000	0.000
53	B	52	GLY	0	-0.005	-0.002	40.718	-0.027	-0.027	0.000	0.000	0.000	0.000
54	B	53	LYS	1	0.869	0.947	35.005	15.315	15.315	0.000	0.000	0.000	0.000
55	B	54	THR	0	0.023	0.006	32.280	0.381	0.381	0.000	0.000	0.000	0.000
56	B	55	PHE	0	-0.052	-0.025	31.606	-0.392	-0.392	0.000	0.000	0.000	0.000
57	B	56	TYR	0	0.012	0.005	27.134	0.151	0.151	0.000	0.000	0.000	0.000
58	B	57	VAL	0	0.005	-0.006	29.596	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.005	-0.008	25.547	-0.393	-0.393	0.000	0.000	0.000	0.000
60	B	59	PRO	0	0.005	0.000	27.854	0.491	0.491	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.016	0.010	30.817	-0.414	-0.414	0.000	0.000	0.000	0.000
62	B	61	ASP	-1	-0.787	-0.890	33.616	-15.636	-15.636	0.000	0.000	0.000	0.000
63	B	62	ASP	-1	-0.811	-0.915	34.081	-16.437	-16.437	0.000	0.000	0.000	0.000
64	B	63	THR	0	-0.007	-0.006	34.381	-0.111	-0.111	0.000	0.000	0.000	0.000
65	B	64	LEU	0	0.004	0.001	31.953	-0.415	-0.415	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.743	0.855	29.682	16.297	16.297	0.000	0.000	0.000	0.000
67	B	66	VAL	0	-0.002	0.001	29.396	-0.612	-0.612	0.000	0.000	0.000	0.000
68	B	67	GLU	-1	-0.796	-0.892	30.472	-16.845	-16.845	0.000	0.000	0.000	0.000
69	B	68	ALA	0	-0.016	-0.007	26.580	-0.543	-0.543	0.000	0.000	0.000	0.000
70	B	69	PHE	0	-0.047	-0.027	23.860	-0.900	-0.900	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.910	-0.960	25.900	-17.923	-17.923	0.000	0.000	0.000	0.000
72	B	71	TYR	0	-0.051	-0.055	26.002	-0.696	-0.696	0.000	0.000	0.000	0.000
73	B	72	TYR	0	-0.064	-0.054	21.507	-0.948	-0.948	0.000	0.000	0.000	0.000
74	B	73	HIS	0	-0.054	-0.004	21.039	-1.394	-1.394	0.000	0.000	0.000	0.000
75	B	74	THR	0	0.014	0.004	18.972	-0.643	-0.643	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.054	0.017	21.439	0.724	0.724	0.000	0.000	0.000	0.000
77	B	76	ASP	-1	-0.846	-0.879	17.732	-27.253	-27.253	0.000	0.000	0.000	0.000
78	B	77	PRO	0	0.014	-0.008	20.890	0.050	0.050	0.000	0.000	0.000	0.000
79	B	78	SER	0	-0.066	-0.042	18.542	-0.056	-0.056	0.000	0.000	0.000	0.000
80	B	79	PHE	0	0.005	0.008	16.772	-0.355	-0.355	0.000	0.000	0.000	0.000
81	B	80	LEU	0	0.052	0.015	19.669	-0.485	-0.485	0.000	0.000	0.000	0.000
82	B	81	GLY	0	0.048	0.036	21.659	0.156	0.156	0.000	0.000	0.000	0.000
83	B	82	ARG	1	0.817	0.891	14.160	31.753	31.753	0.000	0.000	0.000	0.000
84	B	83	TYR	0	0.035	0.018	17.412	-0.817	-0.817	0.000	0.000	0.000	0.000
85	B	84	MET	0	-0.012	0.011	18.980	0.108	0.108	0.000	0.000	0.000	0.000
86	B	85	SER	0	-0.012	-0.022	17.850	0.372	0.372	0.000	0.000	0.000	0.000
87	B	86	ALA	0	-0.029	-0.012	15.358	-0.168	-0.168	0.000	0.000	0.000	0.000
88	B	87	LEU	0	0.038	0.015	16.834	-0.047	-0.047	0.000	0.000	0.000	0.000
89	B	88	ASN	0	-0.003	0.003	19.751	0.858	0.858	0.000	0.000	0.000	0.000
90	B	89	HIS	0	0.017	0.004	16.447	0.921	0.921	0.000	0.000	0.000	0.000
91	B	90	THR	0	0.003	-0.004	15.436	0.483	0.483	0.000	0.000	0.000	0.000
92	B	91	LYS	1	0.815	0.899	18.000	20.680	20.680	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.836	0.914	20.234	23.568	23.568	0.000	0.000	0.000	0.000
94	B	93	TRP	0	-0.050	-0.026	12.061	-0.170	-0.170	0.000	0.000	0.000	0.000
95	B	94	LYS	1	0.886	0.942	18.699	23.085	23.085	0.000	0.000	0.000	0.000
96	B	95	TYR	0	0.049	-0.005	16.668	-1.467	-1.467	0.000	0.000	0.000	0.000
97	B	96	PRO	0	-0.034	-0.008	18.777	0.747	0.747	0.000	0.000	0.000	0.000
98	B	97	GLN	0	0.057	0.018	20.782	-0.828	-0.828	0.000	0.000	0.000	0.000
99	B	98	VAL	0	-0.012	-0.017	19.288	0.526	0.526	0.000	0.000	0.000	0.000
100	B	99	ASN	0	0.008	0.004	21.105	-0.845	-0.845	0.000	0.000	0.000	0.000
101	B	100	GLY	0	0.021	0.006	23.106	-0.115	-0.115	0.000	0.000	0.000	0.000
102	B	101	LEU	0	-0.001	0.013	18.651	0.087	0.087	0.000	0.000	0.000	0.000
103	B	102	THR	0	0.039	0.024	19.301	0.267	0.267	0.000	0.000	0.000	0.000
104	B	103	SER	0	0.005	-0.004	15.938	-1.803	-1.803	0.000	0.000	0.000	0.000
105	B	104	ILE	0	-0.017	-0.015	12.590	1.049	1.049	0.000	0.000	0.000	0.000
106	B	105	LYS	1	0.894	0.949	14.651	24.343	24.343	0.000	0.000	0.000	0.000
107	B	106	TRP	0	0.024	0.023	9.373	1.072	1.072	0.000	0.000	0.000	0.000
108	B	107	ALA	0	0.039	0.017	12.692	1.966	1.966	0.000	0.000	0.000	0.000
109	B	108	ASP	-1	-0.812	-0.875	11.888	-31.613	-31.613	0.000	0.000	0.000	0.000
110	B	109	ASN	0	-0.013	-0.010	6.559	-1.724	-1.724	0.000	0.000	0.000	0.000
111	B	110	ASN	0	0.038	0.021	7.246	-4.156	-4.156	0.000	0.000	0.000	0.000
112	B	111	CYS	0	-0.009	0.003	6.385	-0.383	-0.383	0.000	0.000	0.000	0.000
113	B	112	TYR	0	0.044	0.020	4.254	-0.335	-0.108	-0.001	-0.019	-0.208	0.000
114	B	113	LEU	0	0.028	0.017	6.350	0.752	0.752	0.000	0.000	0.000	0.000
115	B	114	ALA	0	0.021	0.006	9.748	1.895	1.895	0.000	0.000	0.000	0.000
116	B	115	THR	0	0.009	0.005	7.919	1.764	1.764	0.000	0.000	0.000	0.000
117	B	116	ALA	0	0.027	0.024	10.093	1.412	1.412	0.000	0.000	0.000	0.000
118	B	117	LEU	0	0.008	0.006	11.623	1.729	1.729	0.000	0.000	0.000	0.000
119	B	118	LEU	0	0.008	0.006	13.849	1.783	1.783	0.000	0.000	0.000	0.000
120	B	119	THR	0	-0.025	-0.016	11.765	1.337	1.337	0.000	0.000	0.000	0.000
121	B	120	LEU	0	0.004	0.000	14.289	1.627	1.627	0.000	0.000	0.000	0.000
122	B	121	GLN	0	-0.080	-0.027	16.776	2.480	2.480	0.000	0.000	0.000	0.000
123	B	122	GLN	0	-0.049	-0.027	16.041	1.793	1.793	0.000	0.000	0.000	0.000
124	B	123	ILE	0	-0.078	-0.033	15.320	0.677	0.677	0.000	0.000	0.000	0.000
125	B	124	GLU	-1	-0.946	-0.966	19.230	-21.471	-21.471	0.000	0.000	0.000	0.000
126	B	125	LEU	0	-0.009	-0.007	17.544	-0.405	-0.405	0.000	0.000	0.000	0.000
127	B	126	LYS	1	0.924	0.961	21.530	21.657	21.657	0.000	0.000	0.000	0.000
128	B	127	PHE	0	-0.001	-0.007	17.027	-0.425	-0.425	0.000	0.000	0.000	0.000
129	B	128	ASN	0	0.000	-0.016	20.987	1.597	1.597	0.000	0.000	0.000	0.000
130	B	129	PRO	0	0.066	0.029	19.802	0.845	0.845	0.000	0.000	0.000	0.000
131	B	130	PRO	0	-0.008	0.000	23.113	-0.530	-0.530	0.000	0.000	0.000	0.000
132	B	131	ALA	0	0.050	0.046	22.379	-0.053	-0.053	0.000	0.000	0.000	0.000
133	B	132	LEU	0	-0.040	-0.027	17.582	-0.277	-0.277	0.000	0.000	0.000	0.000
134	B	133	GLN	0	-0.048	-0.013	21.704	0.426	0.426	0.000	0.000	0.000	0.000
135	B	134	ASP	-1	-0.789	-0.867	24.755	-19.973	-19.973	0.000	0.000	0.000	0.000
136	B	135	ALA	0	-0.038	-0.022	21.695	0.158	0.158	0.000	0.000	0.000	0.000
137	B	136	TYR	0	-0.040	-0.043	19.843	0.204	0.204	0.000	0.000	0.000	0.000
138	B	137	TYR	0	-0.024	-0.016	22.331	-0.060	-0.060	0.000	0.000	0.000	0.000
139	B	138	ARG	1	0.855	0.896	25.005	20.512	20.512	0.000	0.000	0.000	0.000
140	B	139	ALA	0	0.016	0.008	19.993	0.100	0.100	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.906	0.960	22.116	21.943	21.943	0.000	0.000	0.000	0.000
142	B	141	ALA	0	-0.033	0.001	23.663	0.265	0.265	0.000	0.000	0.000	0.000
143	B	142	GLY	0	0.004	-0.001	23.348	0.408	0.408	0.000	0.000	0.000	0.000
144	B	143	GLU	-1	-0.902	-0.903	23.356	-19.840	-19.840	0.000	0.000	0.000	0.000
145	B	144	ALA	0	0.023	-0.002	18.627	-0.135	-0.135	0.000	0.000	0.000	0.000
146	B	145	ALA	0	0.022	0.027	18.776	-1.197	-1.197	0.000	0.000	0.000	0.000
147	B	146	ASN	0	0.025	0.010	18.907	-0.799	-0.799	0.000	0.000	0.000	0.000
148	B	147	PHE	0	0.041	0.020	17.175	-0.962	-0.962	0.000	0.000	0.000	0.000
149	B	148	CYS	0	-0.013	-0.016	14.623	-1.540	-1.540	0.000	0.000	0.000	0.000
150	B	149	ALA	0	-0.011	0.007	14.433	-1.801	-1.801	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.006	0.007	16.352	-0.705	-0.705	0.000	0.000	0.000	0.000
152	B	151	ILE	0	0.005	0.015	11.709	-1.049	-1.049	0.000	0.000	0.000	0.000
153	B	152	LEU	0	0.006	0.004	10.038	-2.139	-2.139	0.000	0.000	0.000	0.000
154	B	153	ALA	0	0.000	0.012	12.143	-1.606	-1.606	0.000	0.000	0.000	0.000
155	B	154	TYR	0	-0.046	-0.062	14.008	-0.433	-0.433	0.000	0.000	0.000	0.000
156	B	155	CYS	0	-0.075	-0.026	8.582	-1.145	-1.145	0.000	0.000	0.000	0.000
157	B	156	ASN	0	-0.080	-0.037	8.727	-1.151	-1.151	0.000	0.000	0.000	0.000
158	B	157	LYS	1	0.870	0.948	3.584	67.072	67.324	0.001	-0.028	-0.225	0.000
159	B	158	THR	0	-0.037	-0.016	8.934	4.265	4.265	0.000	0.000	0.000	0.000
160	B	159	VAL	0	0.009	-0.015	9.796	-1.783	-1.783	0.000	0.000	0.000	0.000
161	B	160	GLY	0	-0.003	0.008	10.271	1.060	1.060	0.000	0.000	0.000	0.000
162	B	161	GLU	-1	-0.848	-0.898	5.155	-55.955	-55.955	0.000	0.000	0.000	0.000
163	B	162	LEU	0	-0.002	-0.003	2.230	-1.409	-0.335	2.236	-0.664	-2.645	-0.002
164	B	163	GLY	0	0.011	0.002	2.733	-9.340	-6.865	1.304	-1.384	-2.394	-0.015
165	B	164	ASP	-1	-0.719	-0.836	1.889	-120.349	-115.755	14.449	-6.332	-12.710	-0.061
166	B	165	VAL	0	0.021	0.005	3.992	4.226	4.903	0.071	0.047	-0.795	0.002
167	B	166	ARG	1	0.893	0.947	4.377	76.636	77.069	-0.001	-0.023	-0.410	0.000
168	B	167	GLU	-1	-0.881	-0.922	1.653	-131.299	-133.941	15.612	-7.889	-5.081	-0.094
169	B	168	THR	0	-0.004	-0.022	5.591	7.116	7.116	0.000	0.000	0.000	0.000
170	B	169	MET	0	-0.027	-0.010	8.251	4.755	4.755	0.000	0.000	0.000	0.000
171	B	170	SER	0	0.000	-0.002	8.173	5.010	5.010	0.000	0.000	0.000	0.000
172	B	171	TYR	0	0.030	0.015	6.368	5.197	5.197	0.000	0.000	0.000	0.000
173	B	172	LEU	0	-0.007	-0.010	10.636	3.336	3.336	0.000	0.000	0.000	0.000
174	B	173	PHE	0	-0.015	-0.029	12.703	2.230	2.230	0.000	0.000	0.000	0.000
175	B	174	GLN	0	-0.031	-0.007	11.627	3.439	3.439	0.000	0.000	0.000	0.000
176	B	175	HIS	0	-0.013	0.011	14.528	2.694	2.694	0.000	0.000	0.000	0.000
177	B	176	ALA	0	0.003	0.003	17.694	1.204	1.204	0.000	0.000	0.000	0.000
178	B	177	ASN	0	-0.046	-0.023	19.788	-0.113	-0.113	0.000	0.000	0.000	0.000
179	B	178	LEU	0	0.024	-0.008	17.785	-0.146	-0.146	0.000	0.000	0.000	0.000
180	B	179	ASP	-1	-0.823	-0.891	21.849	-22.914	-22.914	0.000	0.000	0.000	0.000
181	B	180	SER	0	-0.039	-0.030	24.056	-0.332	-0.332	0.000	0.000	0.000	0.000
182	B	181	CYS	0	-0.024	0.012	21.741	0.225	0.225	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.887	0.924	23.402	20.409	20.409	0.000	0.000	0.000	0.000
184	B	183	ARG	1	0.853	0.941	15.557	31.080	31.080	0.000	0.000	0.000	0.000
185	B	184	VAL	0	0.006	0.012	22.923	0.138	0.138	0.000	0.000	0.000	0.000
186	B	185	LEU	0	0.001	0.008	19.177	-0.174	-0.174	0.000	0.000	0.000	0.000
187	B	186	ASN	0	0.024	-0.002	23.501	0.748	0.748	0.000	0.000	0.000	0.000
188	B	187	VAL	0	-0.012	-0.007	21.504	-0.822	-0.822	0.000	0.000	0.000	0.000
189	B	188	VAL	0	0.019	0.001	24.191	0.953	0.953	0.000	0.000	0.000	0.000
190	B	189	CYS	0	-0.033	0.006	25.797	-0.553	-0.553	0.000	0.000	0.000	0.000
191	B	190	LYS	1	0.976	0.981	27.304	18.229	18.229	0.000	0.000	0.000	0.000
192	B	191	THR	0	-0.016	-0.027	29.620	0.438	0.438	0.000	0.000	0.000	0.000
193	B	192	CYS	0	0.034	0.000	27.882	0.415	0.415	0.000	0.000	0.000	0.000
194	B	193	GLY	0	0.063	0.060	30.430	0.130	0.130	0.000	0.000	0.000	0.000
195	B	194	GLN	0	0.007	-0.010	28.736	-0.929	-0.929	0.000	0.000	0.000	0.000
196	B	195	GLN	0	0.030	0.024	25.310	0.877	0.877	0.000	0.000	0.000	0.000
197	B	196	GLN	0	0.015	0.010	26.281	-0.567	-0.567	0.000	0.000	0.000	0.000
198	B	197	THR	0	-0.031	-0.010	21.647	0.177	0.177	0.000	0.000	0.000	0.000
199	B	198	THR	0	0.015	0.001	24.534	-0.024	-0.024	0.000	0.000	0.000	0.000
200	B	199	LEU	0	-0.028	-0.010	17.971	-0.190	-0.190	0.000	0.000	0.000	0.000
201	B	200	LYS	1	0.891	0.934	20.648	23.406	23.406	0.000	0.000	0.000	0.000
202	B	201	GLY	0	0.062	0.050	19.433	-0.926	-0.926	0.000	0.000	0.000	0.000
203	B	202	VAL	0	0.041	0.007	13.074	-0.143	-0.143	0.000	0.000	0.000	0.000
204	B	203	GLU	-1	-0.925	-0.963	15.004	-31.773	-31.773	0.000	0.000	0.000	0.000
205	B	204	ALA	0	-0.053	-0.025	16.157	-0.078	-0.078	0.000	0.000	0.000	0.000
206	B	205	VAL	0	0.022	0.012	15.603	0.684	0.684	0.000	0.000	0.000	0.000
207	B	206	MET	0	-0.007	0.012	9.657	-1.063	-1.063	0.000	0.000	0.000	0.000
208	B	207	TYR	0	-0.008	0.003	11.970	1.846	1.846	0.000	0.000	0.000	0.000
209	B	208	MET	0	-0.027	-0.009	4.568	-1.781	-1.590	-0.001	-0.006	-0.185	0.000
210	B	209	GLY	0	-0.031	-0.025	9.565	1.622	1.622	0.000	0.000	0.000	0.000
211	B	210	THR	0	-0.033	-0.020	10.440	0.801	0.801	0.000	0.000	0.000	0.000
212	B	211	LEU	0	0.058	0.042	7.529	-0.376	-0.376	0.000	0.000	0.000	0.000
213	B	212	SER	0	-0.014	0.024	11.622	1.622	1.622	0.000	0.000	0.000	0.000
214	B	213	TYR	0	-0.004	-0.055	15.394	-0.248	-0.248	0.000	0.000	0.000	0.000
215	B	214	GLU	-1	-0.844	-0.928	17.664	-22.723	-22.723	0.000	0.000	0.000	0.000
216	B	215	GLN	0	0.004	-0.005	16.738	1.184	1.184	0.000	0.000	0.000	0.000
217	B	216	PHE	0	-0.020	-0.001	17.236	0.411	0.411	0.000	0.000	0.000	0.000
218	B	217	LYS	1	0.898	0.973	19.156	24.486	24.486	0.000	0.000	0.000	0.000
219	B	218	LYS	1	0.872	0.942	21.718	24.181	24.181	0.000	0.000	0.000	0.000
220	B	219	GLY	0	-0.003	-0.007	21.870	0.819	0.819	0.000	0.000	0.000	0.000
221	B	220	VAL	0	-0.073	-0.039	16.464	-0.471	-0.471	0.000	0.000	0.000	0.000
222	B	221	GLN	0	-0.013	-0.017	18.490	0.727	0.727	0.000	0.000	0.000	0.000
223	B	222	ILE	0	-0.009	-0.008	15.868	-1.670	-1.670	0.000	0.000	0.000	0.000
224	B	223	PRO	0	0.023	0.010	15.751	1.426	1.426	0.000	0.000	0.000	0.000
225	B	224	CYS	0	-0.044	-0.030	18.782	-0.073	-0.073	0.000	0.000	0.000	0.000
226	B	225	THR	0	0.070	0.020	21.877	0.010	0.010	0.000	0.000	0.000	0.000
227	B	226	CYS	0	-0.057	-0.026	23.053	0.021	0.021	0.000	0.000	0.000	0.000
228	B	227	GLY	0	0.029	0.029	23.275	0.720	0.720	0.000	0.000	0.000	0.000
229	B	228	LYS	1	0.932	0.972	23.592	19.366	19.366	0.000	0.000	0.000	0.000
230	B	229	GLN	0	0.024	0.016	20.506	-1.497	-1.497	0.000	0.000	0.000	0.000
231	B	230	ALA	0	-0.035	-0.027	21.358	1.023	1.023	0.000	0.000	0.000	0.000
232	B	231	THR	0	0.006	0.022	21.235	-0.866	-0.866	0.000	0.000	0.000	0.000
233	B	232	LYS	1	0.931	0.970	16.049	32.006	32.006	0.000	0.000	0.000	0.000
234	B	233	TYR	0	0.042	0.025	20.882	-0.559	-0.559	0.000	0.000	0.000	0.000
235	B	234	LEU	0	-0.038	-0.006	20.305	0.273	0.273	0.000	0.000	0.000	0.000
236	B	235	VAL	0	-0.023	-0.019	22.939	0.587	0.587	0.000	0.000	0.000	0.000
237	B	236	GLN	0	0.051	0.010	25.566	0.530	0.530	0.000	0.000	0.000	0.000
238	B	237	GLN	0	-0.053	-0.043	20.235	-1.429	-1.429	0.000	0.000	0.000	0.000
239	B	238	GLU	-1	-0.780	-0.849	24.099	-19.563	-19.563	0.000	0.000	0.000	0.000
240	B	239	SER	0	-0.004	-0.024	20.258	-0.398	-0.398	0.000	0.000	0.000	0.000
241	B	240	PRO	0	0.061	0.042	21.401	0.210	0.210	0.000	0.000	0.000	0.000
242	B	241	PHE	0	-0.028	-0.014	15.855	-0.098	-0.098	0.000	0.000	0.000	0.000
243	B	242	VAL	0	-0.024	0.008	16.231	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	243	MET	0	-0.019	0.005	7.728	0.137	0.137	0.000	0.000	0.000	0.000
245	B	244	MET	0	-0.073	-0.014	11.646	-0.052	-0.052	0.000	0.000	0.000	0.000
246	B	245	SER	0	0.041	-0.003	6.186	-0.148	-0.148	0.000	0.000	0.000	0.000
247	B	246	ALA	0	0.015	-0.005	6.229	2.660	2.660	0.000	0.000	0.000	0.000
248	B	247	PRO	0	0.011	0.009	3.479	-4.595	-3.288	0.052	-0.350	-1.009	0.003
249	B	248	PRO	0	-0.015	0.004	2.361	-4.464	0.555	4.329	-1.802	-7.546	0.006
250	B	249	ALA	0	0.009	0.009	2.520	-11.618	-8.794	1.593	-1.918	-2.499	-0.026
251	B	250	GLN	0	-0.033	-0.011	3.077	3.956	4.700	0.023	-0.121	-0.645	0.000
252	B	251	TYR	0	0.016	-0.001	4.972	1.811	1.864	-0.001	-0.003	-0.049	0.000
253	B	252	GLU	-1	-0.845	-0.923	8.593	-27.469	-27.469	0.000	0.000	0.000	0.000
254	B	253	LEU	0	-0.040	-0.004	11.933	0.428	0.428	0.000	0.000	0.000	0.000
255	B	254	LYS	1	0.938	0.951	14.647	26.524	26.524	0.000	0.000	0.000	0.000
256	B	255	HIS	0	0.011	-0.005	18.149	-0.238	-0.238	0.000	0.000	0.000	0.000
257	B	256	GLY	0	0.021	0.012	21.130	0.538	0.538	0.000	0.000	0.000	0.000
258	B	257	THR	0	-0.086	-0.054	18.945	0.019	0.019	0.000	0.000	0.000	0.000
259	B	258	PHE	0	-0.039	-0.020	14.825	-0.840	-0.840	0.000	0.000	0.000	0.000
260	B	259	THR	0	-0.021	-0.004	17.167	0.997	0.997	0.000	0.000	0.000	0.000
261	B	260	CYS	0	0.007	0.002	13.126	0.804	0.804	0.000	0.000	0.000	0.000
262	B	261	ALA	0	-0.001	-0.002	10.528	-0.540	-0.540	0.000	0.000	0.000	0.000
263	B	262	SER	0	-0.004	0.002	6.084	2.511	2.511	0.000	0.000	0.000	0.000
264	B	263	GLU	-1	-0.817	-0.891	6.919	-46.109	-46.109	0.000	0.000	0.000	0.000
265	B	264	TYR	0	-0.013	-0.022	2.398	-8.756	-3.513	7.950	-2.896	-10.298	-0.028
266	B	265	THR	0	-0.014	0.004	3.880	-4.714	-4.038	0.003	-0.147	-0.532	-0.001
267	B	266	GLY	0	0.060	0.024	3.289	5.903	6.612	0.009	-0.205	-0.513	0.000
268	B	267	ASN	0	0.020	-0.010	1.962	-49.326	-46.128	11.346	-6.480	-8.064	-0.067
269	B	268	TYR	0	0.045	0.023	2.457	-14.141	-3.873	10.787	-3.549	-17.506	0.009
270	B	269	GLN	0	-0.001	-0.012	1.919	-31.881	-30.807	17.146	-6.051	-12.169	0.025
271	B	270	CYS	0	-0.059	-0.022	3.394	-2.411	-2.151	0.065	0.955	-1.281	0.002
272	B	271	GLY	0	0.002	0.015	3.117	0.665	1.183	0.014	-0.101	-0.430	0.000
273	B	272	HIS	0	-0.017	-0.031	4.746	0.353	0.521	-0.001	-0.007	-0.161	0.000
274	B	273	TYR	0	-0.019	-0.026	2.308	-8.246	-6.008	2.309	-1.230	-3.316	-0.011
275	B	274	LYS	1	0.901	0.961	7.134	44.618	44.618	0.000	0.000	0.000	0.000
276	B	275	HIS	0	0.042	0.020	9.499	-0.201	-0.201	0.000	0.000	0.000	0.000
277	B	276	ILE	0	0.014	0.016	11.464	1.770	1.770	0.000	0.000	0.000	0.000
278	B	277	THR	0	-0.011	-0.017	14.080	-0.134	-0.134	0.000	0.000	0.000	0.000
279	B	278	SER	0	0.041	0.022	16.911	0.735	0.735	0.000	0.000	0.000	0.000
280	B	279	LYS	1	0.844	0.923	19.806	24.790	24.790	0.000	0.000	0.000	0.000
281	B	280	GLU	-1	-0.791	-0.862	23.130	-21.152	-21.152	0.000	0.000	0.000	0.000
282	B	281	THR	0	-0.031	-0.021	22.499	0.577	0.577	0.000	0.000	0.000	0.000
283	B	282	LEU	0	-0.079	-0.011	16.883	-0.391	-0.391	0.000	0.000	0.000	0.000
284	B	283	TYR	0	-0.035	-0.054	19.172	0.641	0.641	0.000	0.000	0.000	0.000
285	B	284	CYS	0	-0.045	-0.026	13.618	-1.621	-1.621	0.000	0.000	0.000	0.000
286	B	285	ILE	0	-0.021	-0.026	15.319	1.178	1.178	0.000	0.000	0.000	0.000
287	B	286	ASP	-1	-0.825	-0.916	12.619	-38.715	-38.715	0.000	0.000	0.000	0.000
288	B	287	GLY	0	0.064	0.037	13.530	0.952	0.952	0.000	0.000	0.000	0.000
289	B	288	ALA	0	-0.029	-0.021	14.577	0.860	0.860	0.000	0.000	0.000	0.000
290	B	289	LEU	0	-0.041	-0.008	16.799	1.359	1.359	0.000	0.000	0.000	0.000
291	B	290	LEU	0	-0.004	0.007	17.974	-0.957	-0.957	0.000	0.000	0.000	0.000
292	B	291	THR	0	0.002	0.004	17.645	0.452	0.452	0.000	0.000	0.000	0.000
293	B	292	LYS	1	0.915	0.962	19.808	20.570	20.570	0.000	0.000	0.000	0.000
294	B	293	SER	0	-0.021	-0.026	17.268	0.094	0.094	0.000	0.000	0.000	0.000
295	B	294	SER	0	0.056	0.028	20.080	0.021	0.021	0.000	0.000	0.000	0.000
296	B	295	GLU	-1	-0.901	-0.954	16.147	-25.314	-25.314	0.000	0.000	0.000	0.000
297	B	296	TYR	0	-0.021	-0.043	10.511	1.039	1.039	0.000	0.000	0.000	0.000
298	B	297	LYS	1	0.882	0.964	9.834	27.483	27.483	0.000	0.000	0.000	0.000
299	B	298	GLY	0	0.062	0.035	7.385	0.720	0.720	0.000	0.000	0.000	0.000
300	B	299	PRO	0	-0.062	-0.018	3.058	-1.677	-0.161	0.234	-0.584	-1.167	0.004
301	B	300	ILE	0	0.032	0.015	4.933	-1.472	-1.336	-0.001	-0.004	-0.130	0.000
302	B	301	THR	0	-0.020	-0.013	2.583	-6.166	-5.059	1.159	-0.556	-1.710	-0.005
303	B	302	ASP	-1	-0.695	-0.819	4.845	-60.465	-60.359	-0.001	-0.005	-0.100	0.000
304	B	303	VAL	0	0.014	0.012	7.511	1.182	1.182	0.000	0.000	0.000	0.000
305	B	304	PHE	0	0.025	0.006	9.743	-0.131	-0.131	0.000	0.000	0.000	0.000
306	B	305	TYR	0	0.007	-0.039	14.057	1.425	1.425	0.000	0.000	0.000	0.000
307	B	306	LYS	1	0.931	0.967	17.770	24.237	24.237	0.000	0.000	0.000	0.000
308	B	307	GLU	-1	-0.820	-0.880	20.771	-23.181	-23.181	0.000	0.000	0.000	0.000
309	B	308	ASN	0	-0.028	-0.013	23.099	0.630	0.630	0.000	0.000	0.000	0.000
310	B	309	SER	0	0.010	-0.025	26.196	-0.088	-0.088	0.000	0.000	0.000	0.000
311	B	310	TYR	0	0.001	-0.003	24.676	0.189	0.189	0.000	0.000	0.000	0.000
312	B	311	THR	0	0.003	-0.003	27.050	-0.226	-0.226	0.000	0.000	0.000	0.000
313	B	312	THR	0	-0.034	-0.009	27.579	0.286	0.286	0.000	0.000	0.000	0.000
314	B	313	THR	0	0.006	-0.007	29.197	0.325	0.325	0.000	0.000	0.000	0.000
315	B	314	ILE	0	-0.083	-0.033	27.322	0.416	0.416	0.000	0.000	0.000	0.000
316	B	315	LYS	0	0.014	0.027	30.491	1.461	1.461	0.000	0.000	0.000	0.000
317	B	501	HOH	0	0.021	0.014	12.316	0.257	0.257	0.000	0.000	0.000	0.000
318	B	502	HOH	0	-0.018	-0.016	16.559	0.589	0.589	0.000	0.000	0.000	0.000
319	B	503	HOH	0	-0.043	-0.045	2.429	-1.254	0.921	1.049	-1.576	-1.648	-0.014
320	B	504	HOH	0	-0.017	-0.022	3.152	-4.066	-3.479	0.081	-0.297	-0.371	-0.002
321	B	505	HOH	0	-0.042	-0.041	3.067	-3.612	-2.754	0.148	-0.497	-0.509	-0.003
322	B	507	HOH	0	-0.022	-0.019	7.953	0.790	0.790	0.000	0.000	0.000	0.000
323	B	508	HOH	0	-0.049	-0.038	16.430	0.499	0.499	0.000	0.000	0.000	0.000
324	B	509	HOH	0	0.028	0.014	23.778	0.209	0.209	0.000	0.000	0.000	0.000
325	B	510	HOH	0	-0.024	-0.029	2.552	-4.976	-4.517	2.187	-1.001	-1.645	-0.014
326	B	511	HOH	0	0.031	0.014	23.179	-0.331	-0.331	0.000	0.000	0.000	0.000
327	B	512	HOH	0	0.008	0.001	25.542	-0.070	-0.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #328(B:404:Y54 )