FMO DATABASE

FMODB ID: 7GRGK

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	OptH
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	-2101782.667037
FMO2-HF: Nuclear repulsion	2022195.211816
FMO2-HF: Total energy	-79587.455222
FMO2-MP2: Total energy	-79815.159464

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.
-1.387	2.874	1.443	-2.025	-3.678	0.002

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 : -0.035 / q_NPA : -0.031

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	-0.035	-0.021	3.840	-0.668	0.566	-0.017	-0.631	-0.586	0.003
4	A	570	ASN	0	0.011	-0.006	6.330	0.768	0.768	0.000	0.000	0.000	0.000
5	A	571	ILE	0	0.068	0.052	2.447	-0.615	-0.419	1.215	-0.425	-0.987	-0.003
6	A	572	THR	0	-0.026	-0.022	5.148	0.460	0.508	-0.001	-0.003	-0.043	0.000
7	A	573	PRO	0	0.042	0.011	8.191	0.117	0.117	0.000	0.000	0.000	0.000
8	A	574	PHE	0	0.037	0.026	4.585	-0.091	0.084	-0.001	-0.021	-0.153	0.000
9	A	575	VAL	0	0.006	0.003	6.970	0.116	0.116	0.000	0.000	0.000	0.000
10	A	576	GLU	-1	-0.903	-0.947	9.372	-0.109	-0.109	0.000	0.000	0.000	0.000
11	A	577	SER	0	0.008	0.008	11.137	0.044	0.044	0.000	0.000	0.000	0.000
12	A	578	LEU	0	0.013	-0.001	8.737	0.019	0.019	0.000	0.000	0.000	0.000
13	A	579	SER	0	-0.005	-0.015	12.773	0.006	0.006	0.000	0.000	0.000	0.000
14	A	580	ALA	0	0.013	0.022	15.198	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	581	LYS	1	0.920	0.969	13.328	-0.216	-0.216	0.000	0.000	0.000	0.000
16	A	582	ALA	0	0.011	-0.003	16.700	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	583	PHE	0	-0.016	0.000	18.352	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	584	VAL	0	-0.008	-0.003	20.844	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	585	MET	0	-0.024	0.002	20.932	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	586	TYR	0	0.000	-0.057	22.399	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	587	SER	0	-0.016	-0.020	24.134	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	588	PHE	0	-0.027	-0.014	26.139	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	589	ALA	0	0.024	-0.007	26.415	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	590	GLU	-1	-0.780	-0.870	27.961	0.046	0.046	0.000	0.000	0.000	0.000
25	A	591	MET	0	-0.031	-0.009	30.127	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	592	LYS	1	0.848	0.935	31.673	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	593	PHE	0	0.026	0.009	31.811	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	594	SER	0	-0.055	-0.039	33.821	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	595	GLN	0	-0.022	-0.017	36.100	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	596	ILE	0	-0.057	-0.014	35.896	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	597	LEU	0	-0.050	-0.009	36.360	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	652	ASN	0	-0.005	-0.021	46.978	0.000	0.000	0.000	0.000	0.000	0.000
33	A	653	LEU	0	-0.016	-0.007	48.156	0.001	0.001	0.000	0.000	0.000	0.000
34	A	654	ILE	0	0.037	0.020	42.977	0.000	0.000	0.000	0.000	0.000	0.000
35	A	655	PRO	0	0.023	0.014	46.482	0.000	0.000	0.000	0.000	0.000	0.000
36	A	656	ALA	0	0.079	0.038	45.070	0.002	0.002	0.000	0.000	0.000	0.000
37	A	657	PRO	0	0.049	0.014	43.634	0.002	0.002	0.000	0.000	0.000	0.000
38	A	658	GLU	-1	-0.945	-0.963	42.004	0.042	0.042	0.000	0.000	0.000	0.000
39	A	659	LEU	0	-0.011	-0.014	40.072	0.003	0.003	0.000	0.000	0.000	0.000
40	A	660	LYS	1	0.953	0.982	39.335	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	661	LYS	1	0.900	0.954	36.471	-0.056	-0.056	0.000	0.000	0.000	0.000
42	A	662	LEU	0	-0.008	0.001	35.933	0.004	0.004	0.000	0.000	0.000	0.000
43	A	663	CYS	0	-0.045	-0.020	34.658	0.002	0.002	0.000	0.000	0.000	0.000
44	A	664	MET	0	0.020	0.006	32.318	0.005	0.005	0.000	0.000	0.000	0.000
45	A	665	GLU	-1	-0.802	-0.897	31.503	0.068	0.068	0.000	0.000	0.000	0.000
46	A	666	SER	0	-0.009	-0.007	29.966	0.005	0.005	0.000	0.000	0.000	0.000
47	A	667	LEU	0	0.017	0.010	28.531	0.005	0.005	0.000	0.000	0.000	0.000
48	A	668	LEU	0	0.013	-0.003	27.179	0.009	0.009	0.000	0.000	0.000	0.000
49	A	669	LEU	0	-0.005	0.017	25.367	0.011	0.011	0.000	0.000	0.000	0.000
50	A	670	TYR	0	0.010	-0.021	24.110	0.008	0.008	0.000	0.000	0.000	0.000
51	A	671	LEU	0	0.001	0.009	23.096	0.010	0.010	0.000	0.000	0.000	0.000
52	A	672	LYS	1	0.903	0.952	19.464	-0.165	-0.165	0.000	0.000	0.000	0.000
53	A	673	SER	0	-0.004	-0.033	19.439	0.014	0.014	0.000	0.000	0.000	0.000
54	A	674	LEU	0	-0.023	-0.017	18.628	0.013	0.013	0.000	0.000	0.000	0.000
55	A	675	THR	0	-0.024	0.002	16.444	0.024	0.024	0.000	0.000	0.000	0.000
56	A	676	ILE	0	-0.014	-0.002	14.449	0.041	0.041	0.000	0.000	0.000	0.000
57	A	677	LEU	0	-0.023	-0.015	13.725	0.027	0.027	0.000	0.000	0.000	0.000
58	A	678	ALA	0	0.023	0.005	13.910	0.026	0.026	0.000	0.000	0.000	0.000
59	A	679	SER	0	-0.001	0.005	10.595	0.102	0.102	0.000	0.000	0.000	0.000
60	A	680	SER	0	0.064	0.031	9.335	0.110	0.110	0.000	0.000	0.000	0.000
61	A	681	MET	0	-0.032	-0.003	9.151	0.069	0.069	0.000	0.000	0.000	0.000
62	A	682	LYS	1	0.929	0.975	8.949	-0.677	-0.677	0.000	0.000	0.000	0.000
63	A	683	LEU	0	-0.001	0.000	3.022	-0.073	0.309	0.058	-0.111	-0.329	0.000
64	A	684	THR	0	0.009	-0.015	5.263	0.821	0.821	0.000	0.000	0.000	0.000
65	A	685	SER	0	-0.019	-0.011	7.001	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	686	LYS	1	0.880	0.943	4.521	-1.803	-1.712	-0.001	-0.008	-0.082	0.000
67	A	687	TRP	0	-0.020	-0.016	2.924	-0.492	1.360	0.191	-0.777	-1.266	0.002
68	A	688	TRP	0	-0.017	-0.003	4.383	-1.453	-1.387	0.001	-0.038	-0.029	0.000
69	A	689	TYR	0	-0.035	-0.032	8.062	-0.321	-0.321	0.000	0.000	0.000	0.000
70	A	690	GLU	-1	-0.874	-0.922	4.732	0.117	0.216	-0.001	-0.002	-0.095	0.000
71	A	691	ASN	0	-0.025	-0.013	4.383	0.144	0.262	-0.001	-0.009	-0.108	0.000
72	A	692	GLU	-1	-0.905	-0.954	6.621	-0.210	-0.210	0.000	0.000	0.000	0.000
73	A	693	SER	0	-0.076	-0.031	9.885	0.177	0.177	0.000	0.000	0.000	0.000
74	A	694	LYS	1	0.880	0.940	9.827	0.509	0.509	0.000	0.000	0.000	0.000
75	A	695	ASN	0	0.004	0.005	11.015	0.179	0.179	0.000	0.000	0.000	0.000
76	A	696	CYS	0	-0.010	0.005	10.572	-0.138	-0.138	0.000	0.000	0.000	0.000
77	A	697	THR	0	0.000	0.007	11.639	0.076	0.076	0.000	0.000	0.000	0.000
78	A	698	LEU	0	0.089	0.027	13.744	0.036	0.036	0.000	0.000	0.000	0.000
79	A	699	LYS	1	0.903	0.944	13.828	0.227	0.227	0.000	0.000	0.000	0.000
80	A	700	LEU	0	0.048	0.039	8.379	0.040	0.040	0.000	0.000	0.000	0.000
81	A	701	ASN	0	0.034	0.005	12.265	0.021	0.021	0.000	0.000	0.000	0.000
82	A	702	ILE	0	0.001	0.006	14.873	0.036	0.036	0.000	0.000	0.000	0.000
83	A	703	LEU	0	0.017	0.007	12.462	0.024	0.024	0.000	0.000	0.000	0.000
84	A	704	VAL	0	0.031	0.009	11.448	0.039	0.039	0.000	0.000	0.000	0.000
85	A	705	GLN	0	-0.092	-0.046	14.251	0.027	0.027	0.000	0.000	0.000	0.000
86	A	706	TRP	0	0.066	0.039	16.860	0.014	0.014	0.000	0.000	0.000	0.000
87	A	707	ILE	0	0.010	0.002	12.692	0.015	0.015	0.000	0.000	0.000	0.000
88	A	708	ARG	1	0.888	0.948	16.854	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	709	ASP	-1	-0.899	-0.947	18.625	0.027	0.027	0.000	0.000	0.000	0.000
90	A	710	ARG	1	0.902	0.933	20.030	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	711	PHE	0	-0.047	-0.018	17.950	0.007	0.007	0.000	0.000	0.000	0.000
92	A	712	ASN	0	0.023	-0.010	20.806	0.010	0.010	0.000	0.000	0.000	0.000
93	A	713	GLU	-1	-0.749	-0.791	23.920	0.047	0.047	0.000	0.000	0.000	0.000
94	A	714	CYS	0	-0.035	-0.022	22.977	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	715	LEU	0	-0.007	0.007	23.371	0.001	0.001	0.000	0.000	0.000	0.000
96	A	716	ASP	-1	-0.866	-0.928	25.643	0.062	0.062	0.000	0.000	0.000	0.000
97	A	717	LYS	1	0.756	0.859	28.483	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	718	ALA	0	0.015	-0.001	27.059	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	719	GLU	-1	-0.937	-0.954	28.874	0.086	0.086	0.000	0.000	0.000	0.000
100	A	720	PHE	0	-0.027	-0.014	31.064	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	721	LEU	0	-0.013	-0.017	30.831	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	722	ARG	1	0.953	0.980	30.671	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	723	LEU	0	-0.018	-0.004	33.750	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	724	LYS	1	0.964	0.983	36.740	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	725	LEU	0	0.035	0.003	34.405	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	726	HIS	0	-0.018	0.025	37.915	0.000	0.000	0.000	0.000	0.000	0.000
107	A	727	THR	0	-0.035	-0.030	39.529	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	728	LEU	0	-0.022	-0.021	41.579	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	729	ASN	0	-0.033	-0.051	39.492	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	730	GLN	0	-0.045	-0.002	43.108	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	731	SER	0	-0.075	-0.030	45.844	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	732	GLU	-1	-0.953	-0.979	45.159	0.044	0.044	0.000	0.000	0.000	0.000
113	A	733	ASP	-1	-0.943	-0.984	48.167	0.040	0.040	0.000	0.000	0.000	0.000
114	A	734	PRO	0	-0.020	0.020	44.964	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	735	GLN	0	0.033	0.010	48.027	0.000	0.000	0.000	0.000	0.000	0.000
116	A	736	VAL	0	-0.016	-0.015	46.015	0.000	0.000	0.000	0.000	0.000	0.000
117	A	737	LEU	0	-0.043	-0.021	42.108	0.002	0.002	0.000	0.000	0.000	0.000
118	A	738	ASP	-1	-0.968	-0.975	42.809	0.056	0.056	0.000	0.000	0.000	0.000
119	A	739	ASP	-1	-0.872	-0.921	42.409	0.054	0.054	0.000	0.000	0.000	0.000
120	A	740	GLU	-1	-0.882	-0.913	37.679	0.075	0.075	0.000	0.000	0.000	0.000
121	A	741	PRO	0	-0.157	-0.070	39.116	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	742	THR	0	0.000	-0.049	32.673	0.003	0.003	0.000	0.000	0.000	0.000
123	A	743	ILE	0	-0.083	-0.036	31.698	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	744	PHE	0	0.050	0.017	29.637	0.005	0.005	0.000	0.000	0.000	0.000
125	A	745	VAL	0	0.007	-0.002	24.695	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	746	GLU	-1	-0.831	-0.934	24.320	0.128	0.128	0.000	0.000	0.000	0.000
127	A	747	LYS	1	0.915	0.970	26.600	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	748	LEU	0	-0.024	-0.006	28.983	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	749	ILE	0	-0.012	-0.014	23.040	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	750	TYR	0	-0.015	-0.005	27.017	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	751	ASP	-1	-0.858	-0.939	28.487	0.066	0.066	0.000	0.000	0.000	0.000
132	A	752	ARG	1	0.892	0.961	28.729	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	753	ALA	0	0.036	0.018	26.895	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	754	LEU	0	0.052	0.030	28.800	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	755	ASP	-1	-0.950	-0.960	31.902	0.045	0.045	0.000	0.000	0.000	0.000
136	A	756	ILE	0	-0.001	0.014	28.481	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	757	SER	0	-0.002	0.005	30.704	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	758	ARG	1	0.918	0.921	32.264	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	759	ASN	0	-0.021	-0.005	35.534	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	760	ALA	0	0.043	0.021	33.346	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	761	ALA	0	0.041	0.027	35.356	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	762	ARG	1	0.824	0.891	37.054	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	763	LEU	0	-0.049	-0.019	36.942	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	764	GLU	-1	-0.843	-0.942	36.064	0.020	0.020	0.000	0.000	0.000	0.000
145	A	765	MET	0	-0.078	-0.046	38.948	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	766	GLU	-1	-0.894	-0.920	42.124	0.017	0.017	0.000	0.000	0.000	0.000
147	A	767	GLY	0	0.000	-0.011	42.238	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	768	GLY	0	-0.022	0.011	40.618	0.001	0.001	0.000	0.000	0.000	0.000
149	A	769	ASN	0	-0.016	0.002	37.620	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	770	TYR	0	0.046	0.001	35.539	0.001	0.001	0.000	0.000	0.000	0.000
151	A	771	ASN	0	0.068	0.019	30.674	0.002	0.002	0.000	0.000	0.000	0.000
152	A	772	THR	0	-0.020	-0.011	31.264	0.000	0.000	0.000	0.000	0.000	0.000
153	A	773	CYS	0	-0.023	-0.003	31.981	0.004	0.004	0.000	0.000	0.000	0.000
154	A	774	GLU	-1	-0.903	-0.939	27.362	0.005	0.005	0.000	0.000	0.000	0.000
155	A	775	LEU	0	0.030	0.016	26.318	0.005	0.005	0.000	0.000	0.000	0.000
156	A	776	ALA	0	-0.012	0.000	27.064	0.006	0.006	0.000	0.000	0.000	0.000
157	A	777	TYR	0	-0.013	-0.014	28.152	0.008	0.008	0.000	0.000	0.000	0.000
158	A	778	ALA	0	0.039	-0.010	23.349	0.007	0.007	0.000	0.000	0.000	0.000
159	A	779	THR	0	-0.061	-0.032	23.280	0.009	0.009	0.000	0.000	0.000	0.000
160	A	780	SER	0	-0.027	-0.028	24.260	0.007	0.007	0.000	0.000	0.000	0.000
161	A	781	LEU	0	-0.009	0.001	22.210	0.008	0.008	0.000	0.000	0.000	0.000
162	A	782	TRP	0	0.063	0.029	15.333	0.017	0.017	0.000	0.000	0.000	0.000
163	A	783	MET	0	-0.058	-0.024	19.828	0.015	0.015	0.000	0.000	0.000	0.000
164	A	784	LEU	0	0.007	-0.010	22.002	0.010	0.010	0.000	0.000	0.000	0.000
165	A	785	GLU	-1	-0.942	-0.970	17.172	0.156	0.156	0.000	0.000	0.000	0.000
166	A	786	ILE	0	-0.055	-0.026	17.486	0.021	0.021	0.000	0.000	0.000	0.000
167	A	787	LEU	0	-0.089	-0.032	18.563	0.012	0.012	0.000	0.000	0.000	0.000
168	A	788	LEU	0	-0.047	-0.024	19.106	0.004	0.004	0.000	0.000	0.000	0.000
169	A	789	ASP	-1	-0.861	-0.925	13.252	0.338	0.338	0.000	0.000	0.000	0.000
170	A	790	GLU	-1	-0.881	-0.944	12.148	0.395	0.395	0.000	0.000	0.000	0.000
171	A	791	HIS	0	-0.067	-0.030	9.621	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	792	LEU	0	-0.049	-0.022	12.990	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	793	SER	0	-0.004	0.023	15.952	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	810	ASP	-1	-0.763	-0.880	24.828	0.147	0.147	0.000	0.000	0.000	0.000
175	A	811	GLU	-1	-0.801	-0.908	24.740	0.149	0.149	0.000	0.000	0.000	0.000
176	A	812	SER	0	0.025	0.014	27.469	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	813	ASP	-1	-0.885	-0.941	28.163	0.096	0.096	0.000	0.000	0.000	0.000
178	A	814	LYS	1	0.855	0.913	22.139	-0.163	-0.163	0.000	0.000	0.000	0.000
179	A	815	GLU	-1	-0.974	-0.991	25.249	0.101	0.101	0.000	0.000	0.000	0.000
180	A	816	MET	0	-0.021	-0.017	27.290	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	817	ILE	0	-0.005	-0.008	23.747	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	818	ARG	1	0.817	0.899	21.931	-0.149	-0.149	0.000	0.000	0.000	0.000
183	A	819	LYS	1	0.898	0.962	24.489	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	820	TYR	0	-0.025	-0.010	27.247	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	821	VAL	0	0.023	0.014	21.886	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	822	SER	0	0.048	0.022	25.019	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	823	SER	0	-0.002	0.008	26.686	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	824	ILE	0	0.014	0.002	26.799	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	825	ALA	0	0.022	0.009	24.368	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	826	ASN	0	-0.124	-0.060	26.238	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	827	ARG	1	0.786	0.907	29.400	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	828	LEU	0	-0.006	0.016	25.228	-0.006	-0.006	0.000	0.000	0.000	0.000

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