FMO DATABASE

FMODB ID: 66Q6Z

Calculation Name: 4P1N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1N

Chain ID: A

ChEMBL ID:

UniProt ID: W0TA43

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2111864.943895
FMO2-HF: Nuclear repulsion	2032275.476573
FMO2-HF: Total energy	-79589.467322
FMO2-MP2: Total energy	-79817.123382

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:567:SER)

Summations of interaction energy for fragment #1(A:567:SER)

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.
-5.204	0.104	3.914	-3.679	-5.539	0.003

Interaction energy analysis for fragmet #1(A:567:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.009

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].
3	A	569	SER	0	-0.040	-0.040	3.847	0.156	1.874	-0.007	-0.920	-0.791	0.005
4	A	570	ASN	0	-0.001	0.004	5.730	0.916	0.916	0.000	0.000	0.000	0.000
5	A	571	ILE	0	0.073	0.048	2.256	-0.750	-0.949	2.225	-0.755	-1.271	-0.003
6	A	572	THR	0	-0.021	-0.024	5.056	0.386	0.431	-0.001	-0.005	-0.039	0.000
7	A	573	PRO	0	0.042	0.015	8.167	0.160	0.160	0.000	0.000	0.000	0.000
8	A	574	PHE	0	0.030	0.022	4.663	0.044	0.182	-0.001	-0.013	-0.123	0.000
9	A	575	VAL	0	0.031	0.017	7.086	0.118	0.118	0.000	0.000	0.000	0.000
10	A	576	GLU	-1	-0.809	-0.871	9.630	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	577	SER	0	-0.025	0.001	11.456	0.026	0.026	0.000	0.000	0.000	0.000
12	A	578	LEU	0	0.029	0.005	8.884	0.008	0.008	0.000	0.000	0.000	0.000
13	A	579	SER	0	-0.016	-0.029	12.815	0.003	0.003	0.000	0.000	0.000	0.000
14	A	580	ALA	0	-0.011	0.002	15.375	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	581	LYS	1	0.808	0.891	13.240	-0.283	-0.283	0.000	0.000	0.000	0.000
16	A	582	ALA	0	0.013	0.001	16.700	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	583	PHE	0	-0.006	-0.001	18.388	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	584	VAL	0	-0.001	0.008	20.567	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	585	MET	0	-0.024	0.004	21.098	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	586	TYR	0	-0.001	-0.034	22.402	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	587	SER	0	-0.009	-0.017	24.154	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	588	PHE	0	-0.039	-0.023	26.263	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	589	ALA	0	0.039	0.010	26.206	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	590	GLU	-1	-0.740	-0.835	27.564	0.149	0.149	0.000	0.000	0.000	0.000
25	A	591	MET	0	-0.052	-0.004	30.035	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	592	LYS	1	0.862	0.931	31.548	-0.110	-0.110	0.000	0.000	0.000	0.000
27	A	593	PHE	0	0.032	0.011	31.614	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	594	SER	0	-0.041	-0.035	33.614	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	595	GLN	0	0.013	0.008	36.081	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	596	ILE	0	-0.036	-0.007	35.516	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	597	LEU	0	-0.084	-0.044	36.042	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	652	ASN	0	0.008	-0.013	46.641	0.001	0.001	0.000	0.000	0.000	0.000
33	A	653	LEU	0	-0.025	-0.010	48.466	0.001	0.001	0.000	0.000	0.000	0.000
34	A	654	ILE	0	0.036	0.020	42.846	0.000	0.000	0.000	0.000	0.000	0.000
35	A	655	PRO	0	0.014	0.010	46.126	0.001	0.001	0.000	0.000	0.000	0.000
36	A	656	ALA	0	0.056	0.032	45.107	0.003	0.003	0.000	0.000	0.000	0.000
37	A	657	PRO	0	0.047	0.011	43.725	0.004	0.004	0.000	0.000	0.000	0.000
38	A	658	GLU	-1	-0.912	-0.952	41.968	0.076	0.076	0.000	0.000	0.000	0.000
39	A	659	LEU	0	0.005	-0.007	40.093	0.006	0.006	0.000	0.000	0.000	0.000
40	A	660	LYS	1	0.847	0.896	39.313	-0.089	-0.089	0.000	0.000	0.000	0.000
41	A	661	LYS	1	0.898	0.948	36.891	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	662	LEU	0	-0.012	-0.006	36.082	0.008	0.008	0.000	0.000	0.000	0.000
43	A	663	CYS	0	-0.041	-0.026	34.768	0.007	0.007	0.000	0.000	0.000	0.000
44	A	664	MET	0	0.019	0.011	32.085	0.012	0.012	0.000	0.000	0.000	0.000
45	A	665	GLU	-1	-0.803	-0.891	31.654	0.115	0.115	0.000	0.000	0.000	0.000
46	A	666	SER	0	-0.007	-0.003	30.144	0.010	0.010	0.000	0.000	0.000	0.000
47	A	667	LEU	0	-0.003	0.004	28.494	0.014	0.014	0.000	0.000	0.000	0.000
48	A	668	LEU	0	0.028	0.009	27.336	0.020	0.020	0.000	0.000	0.000	0.000
49	A	669	LEU	0	-0.005	0.012	25.503	0.020	0.020	0.000	0.000	0.000	0.000
50	A	670	TYR	0	-0.016	-0.030	24.157	0.018	0.018	0.000	0.000	0.000	0.000
51	A	671	LEU	0	0.002	0.006	23.142	0.029	0.029	0.000	0.000	0.000	0.000
52	A	672	LYS	1	0.853	0.928	19.944	-0.241	-0.241	0.000	0.000	0.000	0.000
53	A	673	SER	0	-0.004	-0.031	19.516	0.030	0.030	0.000	0.000	0.000	0.000
54	A	674	LEU	0	-0.022	-0.018	18.630	0.042	0.042	0.000	0.000	0.000	0.000
55	A	675	THR	0	-0.009	-0.007	16.546	0.064	0.064	0.000	0.000	0.000	0.000
56	A	676	ILE	0	-0.008	0.000	14.536	0.092	0.092	0.000	0.000	0.000	0.000
57	A	677	LEU	0	-0.042	-0.013	13.618	0.095	0.095	0.000	0.000	0.000	0.000
58	A	678	ALA	0	0.019	0.008	13.874	0.092	0.092	0.000	0.000	0.000	0.000
59	A	679	SER	0	-0.003	0.003	11.110	0.236	0.236	0.000	0.000	0.000	0.000
60	A	680	SER	0	0.033	0.014	9.433	0.327	0.327	0.000	0.000	0.000	0.000
61	A	681	MET	0	-0.013	0.003	9.218	0.278	0.278	0.000	0.000	0.000	0.000
62	A	682	LYS	1	0.954	0.982	9.202	-1.201	-1.201	0.000	0.000	0.000	0.000
63	A	683	LEU	0	-0.024	-0.007	2.962	0.107	0.496	0.094	-0.131	-0.352	0.000
64	A	684	THR	0	0.003	-0.022	5.443	1.430	1.456	-0.001	0.000	-0.024	0.000
65	A	685	SER	0	-0.030	-0.011	7.115	0.177	0.177	0.000	0.000	0.000	0.000
66	A	686	LYS	1	0.846	0.915	4.733	-2.059	-2.002	-0.001	-0.004	-0.051	0.000
67	A	687	TRP	0	-0.034	-0.032	2.270	-3.299	-0.634	1.602	-1.758	-2.509	0.000
68	A	688	TRP	0	-0.011	0.003	4.004	-1.826	-1.718	0.006	-0.045	-0.069	0.001
69	A	689	TYR	0	-0.011	-0.001	7.621	-0.636	-0.636	0.000	0.000	0.000	0.000
70	A	690	GLU	-1	-0.829	-0.912	4.632	0.614	0.789	-0.001	-0.009	-0.165	0.000
71	A	691	ASN	0	0.003	0.016	4.532	-1.276	-1.090	-0.001	-0.039	-0.145	0.000
72	A	692	GLU	-1	-0.919	-0.960	6.929	-0.164	-0.164	0.000	0.000	0.000	0.000
73	A	693	SER	0	-0.033	-0.012	9.817	0.065	0.065	0.000	0.000	0.000	0.000
74	A	694	LYS	1	0.817	0.912	9.526	-0.792	-0.792	0.000	0.000	0.000	0.000
75	A	695	ASN	0	-0.018	-0.012	11.541	0.089	0.089	0.000	0.000	0.000	0.000
76	A	696	CYS	0	0.003	0.001	10.091	0.065	0.065	0.000	0.000	0.000	0.000
77	A	697	THR	0	-0.003	0.010	10.926	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	698	LEU	0	0.074	0.030	13.142	0.068	0.068	0.000	0.000	0.000	0.000
79	A	699	LYS	1	0.844	0.896	13.898	0.097	0.097	0.000	0.000	0.000	0.000
80	A	700	LEU	0	0.032	0.025	7.901	0.020	0.020	0.000	0.000	0.000	0.000
81	A	701	ASN	0	0.017	-0.002	12.195	0.048	0.048	0.000	0.000	0.000	0.000
82	A	702	ILE	0	-0.003	-0.002	14.623	0.028	0.028	0.000	0.000	0.000	0.000
83	A	703	LEU	0	-0.001	0.005	12.594	0.013	0.013	0.000	0.000	0.000	0.000
84	A	704	VAL	0	0.029	0.012	11.542	0.034	0.034	0.000	0.000	0.000	0.000
85	A	705	GLN	0	-0.009	0.003	14.110	0.009	0.009	0.000	0.000	0.000	0.000
86	A	706	TRP	0	0.036	0.019	17.085	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	707	ILE	0	0.006	-0.005	12.614	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	708	ARG	1	0.795	0.860	16.826	-0.294	-0.294	0.000	0.000	0.000	0.000
89	A	709	ASP	-1	-0.844	-0.894	18.592	0.240	0.240	0.000	0.000	0.000	0.000
90	A	710	ARG	1	0.883	0.933	20.258	-0.239	-0.239	0.000	0.000	0.000	0.000
91	A	711	PHE	0	-0.031	-0.001	18.383	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	712	ASN	0	0.022	-0.007	20.747	0.003	0.003	0.000	0.000	0.000	0.000
93	A	713	GLU	-1	-0.733	-0.813	23.933	0.169	0.169	0.000	0.000	0.000	0.000
94	A	714	CYS	0	-0.047	-0.037	22.905	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	715	LEU	0	-0.004	0.010	23.980	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	716	ASP	-1	-0.904	-0.948	25.798	0.196	0.196	0.000	0.000	0.000	0.000
97	A	717	LYS	1	0.763	0.861	28.526	-0.175	-0.175	0.000	0.000	0.000	0.000
98	A	718	ALA	0	0.016	0.008	27.068	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	719	GLU	-1	-0.786	-0.859	28.925	0.198	0.198	0.000	0.000	0.000	0.000
100	A	720	PHE	0	-0.032	-0.012	31.255	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	721	LEU	0	-0.018	-0.011	30.895	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	722	ARG	1	0.827	0.879	31.117	-0.203	-0.203	0.000	0.000	0.000	0.000
103	A	723	LEU	0	0.004	0.007	33.935	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	724	LYS	1	0.896	0.970	36.974	-0.110	-0.110	0.000	0.000	0.000	0.000
105	A	725	LEU	0	0.011	-0.001	34.699	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	726	HIS	0	0.002	0.010	37.839	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	727	THR	0	-0.035	-0.039	39.509	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	728	LEU	0	-0.025	-0.017	41.672	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	729	ASN	0	0.022	0.011	39.636	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	730	GLN	0	-0.069	-0.021	42.926	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	731	SER	0	-0.075	-0.032	45.589	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	732	GLU	-1	-0.894	-0.928	44.659	0.085	0.085	0.000	0.000	0.000	0.000
113	A	733	ASP	-1	-0.925	-0.963	48.327	0.076	0.076	0.000	0.000	0.000	0.000
114	A	734	PRO	0	-0.021	-0.004	44.875	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	735	GLN	0	0.010	0.006	48.024	0.002	0.002	0.000	0.000	0.000	0.000
116	A	736	VAL	0	-0.041	-0.020	46.579	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	737	LEU	0	-0.003	-0.011	42.145	0.003	0.003	0.000	0.000	0.000	0.000
118	A	738	ASP	-1	-0.958	-0.972	42.564	0.084	0.084	0.000	0.000	0.000	0.000
119	A	739	ASP	-1	-0.953	-0.984	42.748	0.078	0.078	0.000	0.000	0.000	0.000
120	A	740	GLU	-1	-0.866	-0.895	37.508	0.111	0.111	0.000	0.000	0.000	0.000
121	A	741	PRO	0	-0.107	-0.033	38.779	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	742	THR	0	0.001	-0.040	32.647	0.008	0.008	0.000	0.000	0.000	0.000
123	A	743	ILE	0	-0.066	-0.034	31.769	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	744	PHE	0	0.053	0.013	30.086	0.012	0.012	0.000	0.000	0.000	0.000
125	A	745	VAL	0	0.015	0.008	25.068	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	746	GLU	-1	-0.788	-0.904	23.471	0.209	0.209	0.000	0.000	0.000	0.000
127	A	747	LYS	1	0.833	0.905	26.478	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	748	LEU	0	0.004	0.004	29.273	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	749	ILE	0	0.001	-0.004	23.226	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	750	TYR	0	0.005	0.012	27.061	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	751	ASP	-1	-0.825	-0.907	28.596	0.076	0.076	0.000	0.000	0.000	0.000
132	A	752	ARG	1	0.804	0.883	28.571	-0.096	-0.096	0.000	0.000	0.000	0.000
133	A	753	ALA	0	0.035	0.019	26.750	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	754	LEU	0	0.061	0.051	28.686	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	755	ASP	-1	-0.896	-0.890	31.990	0.064	0.064	0.000	0.000	0.000	0.000
136	A	756	ILE	0	0.027	0.025	28.788	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	757	SER	0	0.019	0.005	30.581	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	758	ARG	1	0.872	0.899	32.452	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	759	ASN	0	0.008	0.006	35.538	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	760	ALA	0	0.030	0.023	33.229	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	761	ALA	0	0.064	0.038	35.305	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	762	ARG	1	0.780	0.840	37.398	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	763	LEU	0	-0.022	-0.013	36.645	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	764	GLU	-1	-0.790	-0.868	35.993	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	765	MET	0	-0.094	-0.047	39.256	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	766	GLU	-1	-0.843	-0.877	42.567	0.020	0.020	0.000	0.000	0.000	0.000
147	A	767	GLY	0	-0.004	0.004	42.535	0.000	0.000	0.000	0.000	0.000	0.000
148	A	768	GLY	0	0.009	0.006	40.824	0.000	0.000	0.000	0.000	0.000	0.000
149	A	769	ASN	0	-0.061	-0.031	38.164	0.000	0.000	0.000	0.000	0.000	0.000
150	A	770	TYR	0	0.040	0.010	35.588	0.002	0.002	0.000	0.000	0.000	0.000
151	A	771	ASN	0	-0.001	-0.022	30.659	0.000	0.000	0.000	0.000	0.000	0.000
152	A	772	THR	0	-0.008	0.000	31.659	0.003	0.003	0.000	0.000	0.000	0.000
153	A	773	CYS	0	-0.044	-0.014	32.390	0.006	0.006	0.000	0.000	0.000	0.000
154	A	774	GLU	-1	-0.866	-0.913	28.049	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	775	LEU	0	0.037	0.011	26.666	0.004	0.004	0.000	0.000	0.000	0.000
156	A	776	ALA	0	-0.019	0.011	27.365	0.012	0.012	0.000	0.000	0.000	0.000
157	A	777	TYR	0	-0.014	-0.049	28.277	0.011	0.011	0.000	0.000	0.000	0.000
158	A	778	ALA	0	0.017	-0.002	23.837	0.004	0.004	0.000	0.000	0.000	0.000
159	A	779	THR	0	-0.058	-0.037	23.411	0.015	0.015	0.000	0.000	0.000	0.000
160	A	780	SER	0	-0.023	-0.043	24.256	0.014	0.014	0.000	0.000	0.000	0.000
161	A	781	LEU	0	-0.032	-0.006	22.291	0.010	0.010	0.000	0.000	0.000	0.000
162	A	782	TRP	0	0.054	0.021	15.594	0.018	0.018	0.000	0.000	0.000	0.000
163	A	783	MET	0	-0.045	-0.019	20.137	0.022	0.022	0.000	0.000	0.000	0.000
164	A	784	LEU	0	0.014	-0.002	22.479	0.014	0.014	0.000	0.000	0.000	0.000
165	A	785	GLU	-1	-0.843	-0.918	15.594	0.124	0.124	0.000	0.000	0.000	0.000
166	A	786	ILE	0	-0.032	-0.019	17.645	0.030	0.030	0.000	0.000	0.000	0.000
167	A	787	LEU	0	-0.070	-0.025	18.950	0.021	0.021	0.000	0.000	0.000	0.000
168	A	788	LEU	0	-0.066	-0.035	19.136	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	789	ASP	-1	-0.821	-0.902	13.577	0.458	0.458	0.000	0.000	0.000	0.000
170	A	790	GLU	-1	-0.809	-0.908	13.244	0.427	0.427	0.000	0.000	0.000	0.000
171	A	791	HIS	0	-0.128	-0.060	10.595	0.162	0.162	0.000	0.000	0.000	0.000
172	A	792	LEU	0	-0.066	-0.023	13.536	0.043	0.043	0.000	0.000	0.000	0.000
173	A	793	SER	0	-0.036	0.003	16.260	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	810	ASP	-1	-0.774	-0.890	25.061	0.138	0.138	0.000	0.000	0.000	0.000
175	A	811	GLU	-1	-0.788	-0.890	24.709	0.087	0.087	0.000	0.000	0.000	0.000
176	A	812	SER	0	0.037	0.020	27.818	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	813	ASP	-1	-0.889	-0.947	28.408	0.081	0.081	0.000	0.000	0.000	0.000
178	A	814	LYS	1	0.887	0.937	22.381	-0.145	-0.145	0.000	0.000	0.000	0.000
179	A	815	GLU	-1	-0.911	-0.921	25.699	0.017	0.017	0.000	0.000	0.000	0.000
180	A	816	MET	0	-0.021	0.001	28.110	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	817	ILE	0	0.012	0.005	23.752	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	818	ARG	1	0.785	0.843	22.731	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	819	LYS	1	0.800	0.894	24.991	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	820	TYR	0	-0.002	-0.016	28.002	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	821	VAL	0	0.018	0.011	22.493	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	822	SER	0	0.037	0.012	25.485	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	823	SER	0	-0.024	0.002	26.857	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	824	ILE	0	0.009	0.001	27.443	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	825	ALA	0	0.029	0.018	24.809	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	826	ASN	0	-0.089	-0.035	26.702	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	827	ARG	1	0.795	0.899	29.851	0.003	0.003	0.000	0.000	0.000	0.000
192	A	828	LEU	0	-0.049	-0.025	25.322	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:567:SER)