FMO DATABASE

FMODB ID: 2NK8R

Calculation Name: 3UKN-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UKN

Chain ID: C

ChEMBL ID:

UniProt ID: A8WHX9

Base Structure: X-ray

Registration Date: 2023-09-20

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2166272.377209
FMO2-HF: Nuclear repulsion	2088195.019995
FMO2-HF: Total energy	-78077.357214
FMO2-MP2: Total energy	-78304.20605

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(C:549:ARG)

Summations of interaction energy for fragment #1(C:549:ARG)

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.
-75.399	-73.478	21.61	-11.128	-12.405	-0.119

Interaction energy analysis for fragmet #1(C:549:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.900 / q_NPA : 0.942

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	C	551	LEU	0	0.061	0.029	3.803	3.293	5.172	-0.029	-0.876	-0.975	0.000
4	C	552	TYR	0	0.050	0.042	6.717	2.818	2.818	0.000	0.000	0.000	0.000
5	C	553	HIS	0	0.022	0.022	5.349	2.246	2.332	-0.001	-0.003	-0.082	0.000
6	C	554	THR	0	-0.023	-0.019	5.349	1.534	1.609	-0.001	-0.001	-0.073	0.000
7	C	555	ARG	1	0.884	0.945	7.766	20.826	20.826	0.000	0.000	0.000	0.000
8	C	556	THR	0	-0.034	-0.028	10.670	1.530	1.530	0.000	0.000	0.000	0.000
9	C	557	LYS	1	0.808	0.913	9.438	17.450	17.450	0.000	0.000	0.000	0.000
10	C	558	ASP	-1	-0.795	-0.888	12.063	-16.792	-16.792	0.000	0.000	0.000	0.000
11	C	559	LEU	0	-0.007	0.004	14.053	0.993	0.993	0.000	0.000	0.000	0.000
12	C	560	LYS	1	0.942	0.951	13.718	16.099	16.099	0.000	0.000	0.000	0.000
13	C	561	ASP	-1	-0.875	-0.943	14.402	-14.160	-14.160	0.000	0.000	0.000	0.000
14	C	562	PHE	0	0.013	0.008	17.488	0.668	0.668	0.000	0.000	0.000	0.000
15	C	563	ILE	0	0.014	-0.008	19.385	0.605	0.605	0.000	0.000	0.000	0.000
16	C	564	ARG	1	0.961	0.990	18.973	12.423	12.423	0.000	0.000	0.000	0.000
17	C	565	VAL	0	-0.053	-0.028	20.793	0.502	0.502	0.000	0.000	0.000	0.000
18	C	566	HIS	0	-0.022	-0.003	23.307	0.556	0.556	0.000	0.000	0.000	0.000
19	C	567	ARG	1	0.829	0.915	25.517	9.897	9.897	0.000	0.000	0.000	0.000
20	C	568	LEU	0	0.047	0.023	24.206	0.295	0.295	0.000	0.000	0.000	0.000
21	C	569	PRO	0	0.015	0.023	26.057	-0.142	-0.142	0.000	0.000	0.000	0.000
22	C	570	LYS	1	0.995	0.979	23.149	10.692	10.692	0.000	0.000	0.000	0.000
23	C	571	ALA	0	0.010	-0.004	26.019	-0.260	-0.260	0.000	0.000	0.000	0.000
24	C	572	LEU	0	0.010	0.003	25.909	-0.127	-0.127	0.000	0.000	0.000	0.000
25	C	573	ALA	0	0.051	0.027	22.304	-0.290	-0.290	0.000	0.000	0.000	0.000
26	C	574	GLN	0	-0.005	0.000	21.598	-0.325	-0.325	0.000	0.000	0.000	0.000
27	C	575	ARG	1	1.008	0.996	23.120	9.098	9.098	0.000	0.000	0.000	0.000
28	C	576	MET	0	-0.042	-0.010	21.153	-0.067	-0.067	0.000	0.000	0.000	0.000
29	C	577	LEU	0	-0.016	-0.014	16.734	-0.432	-0.432	0.000	0.000	0.000	0.000
30	C	578	GLU	-1	-0.883	-0.926	18.777	-12.905	-12.905	0.000	0.000	0.000	0.000
31	C	579	CYS	0	-0.009	-0.009	21.094	-0.278	-0.278	0.000	0.000	0.000	0.000
32	C	580	PHE	0	-0.002	-0.021	13.142	-0.179	-0.179	0.000	0.000	0.000	0.000
33	C	581	GLN	0	-0.031	-0.009	16.096	-1.280	-1.280	0.000	0.000	0.000	0.000
34	C	582	THR	0	-0.027	-0.010	17.602	-0.388	-0.388	0.000	0.000	0.000	0.000
35	C	583	THR	0	-0.032	-0.024	19.531	0.285	0.285	0.000	0.000	0.000	0.000
36	C	584	TRP	0	-0.046	-0.022	10.309	0.556	0.556	0.000	0.000	0.000	0.000
37	C	585	SER	0	0.026	0.012	14.919	0.241	0.241	0.000	0.000	0.000	0.000
38	C	586	VAL	0	0.018	0.021	9.968	0.177	0.177	0.000	0.000	0.000	0.000
39	C	587	ASN	0	0.027	0.016	12.640	-0.247	-0.247	0.000	0.000	0.000	0.000
40	C	588	ASN	0	-0.036	-0.036	15.649	0.378	0.378	0.000	0.000	0.000	0.000
41	C	589	GLY	0	0.002	0.011	13.194	0.717	0.717	0.000	0.000	0.000	0.000
42	C	590	ILE	0	-0.023	0.006	11.368	-0.928	-0.928	0.000	0.000	0.000	0.000
43	C	591	ASP	-1	-0.814	-0.886	8.868	-21.770	-21.770	0.000	0.000	0.000	0.000
44	C	592	VAL	0	-0.017	-0.013	10.922	-0.406	-0.406	0.000	0.000	0.000	0.000
45	C	593	SER	0	-0.061	-0.041	11.333	0.800	0.800	0.000	0.000	0.000	0.000
46	C	594	GLU	-1	-0.791	-0.905	13.751	-16.197	-16.197	0.000	0.000	0.000	0.000
47	C	595	LEU	0	-0.009	-0.008	12.227	0.781	0.781	0.000	0.000	0.000	0.000
48	C	596	LEU	0	0.029	0.016	15.273	0.586	0.586	0.000	0.000	0.000	0.000
49	C	597	LYS	1	0.815	0.902	17.879	14.441	14.441	0.000	0.000	0.000	0.000
50	C	598	ASP	-1	-0.901	-0.947	20.615	-11.807	-11.807	0.000	0.000	0.000	0.000
51	C	599	PHE	0	-0.066	-0.027	18.643	0.212	0.212	0.000	0.000	0.000	0.000
52	C	600	PRO	0	0.060	0.019	22.987	0.111	0.111	0.000	0.000	0.000	0.000
53	C	601	ASP	-1	-0.861	-0.952	24.761	-12.352	-12.352	0.000	0.000	0.000	0.000
54	C	602	GLU	-1	-0.933	-0.958	24.552	-11.670	-11.670	0.000	0.000	0.000	0.000
55	C	603	LEU	0	0.002	0.004	21.417	-0.371	-0.371	0.000	0.000	0.000	0.000
56	C	604	ARG	1	0.907	0.949	19.781	13.490	13.490	0.000	0.000	0.000	0.000
57	C	605	ALA	0	-0.020	-0.005	19.848	-0.844	-0.844	0.000	0.000	0.000	0.000
58	C	606	ASP	-1	-0.910	-0.963	20.110	-15.435	-15.435	0.000	0.000	0.000	0.000
59	C	607	ILE	0	0.003	0.008	15.218	-0.930	-0.930	0.000	0.000	0.000	0.000
60	C	608	ALA	0	0.039	0.020	15.699	-1.198	-1.198	0.000	0.000	0.000	0.000
61	C	609	MET	0	-0.118	-0.056	16.200	-0.485	-0.485	0.000	0.000	0.000	0.000
62	C	610	HIS	0	0.014	0.023	13.951	-0.089	-0.089	0.000	0.000	0.000	0.000
63	C	611	LEU	0	-0.107	-0.040	10.577	-2.241	-2.241	0.000	0.000	0.000	0.000
64	C	612	ASN	0	-0.028	-0.031	10.976	1.766	1.766	0.000	0.000	0.000	0.000
65	C	613	LYS	1	0.925	0.972	7.383	32.936	32.936	0.000	0.000	0.000	0.000
66	C	614	GLU	-1	-0.771	-0.888	7.348	-35.029	-35.029	0.000	0.000	0.000	0.000
67	C	615	LEU	0	-0.034	-0.002	10.340	1.887	1.887	0.000	0.000	0.000	0.000
68	C	616	LEU	0	-0.071	-0.057	12.164	1.517	1.517	0.000	0.000	0.000	0.000
69	C	617	GLN	0	-0.039	-0.019	13.322	0.276	0.276	0.000	0.000	0.000	0.000
70	C	618	LEU	0	-0.053	-0.001	14.860	0.717	0.717	0.000	0.000	0.000	0.000
71	C	619	PRO	0	0.096	0.046	17.629	0.244	0.244	0.000	0.000	0.000	0.000
72	C	620	LEU	0	0.020	0.035	20.049	0.447	0.447	0.000	0.000	0.000	0.000
73	C	621	PHE	0	-0.072	-0.002	16.650	0.412	0.412	0.000	0.000	0.000	0.000
74	C	622	GLU	-1	-0.916	-0.948	21.017	-12.463	-12.463	0.000	0.000	0.000	0.000
75	C	623	SER	0	0.002	-0.009	23.472	0.097	0.097	0.000	0.000	0.000	0.000
76	C	624	ALA	0	-0.021	-0.008	22.162	0.304	0.304	0.000	0.000	0.000	0.000
77	C	625	SER	0	0.038	0.013	24.139	0.010	0.010	0.000	0.000	0.000	0.000
78	C	626	ARG	1	0.979	0.995	23.354	12.474	12.474	0.000	0.000	0.000	0.000
79	C	627	GLY	0	-0.006	-0.014	23.261	-0.533	-0.533	0.000	0.000	0.000	0.000
80	C	628	CYS	0	-0.042	-0.007	22.968	-0.261	-0.261	0.000	0.000	0.000	0.000
81	C	629	LEU	0	0.077	0.028	18.240	-0.609	-0.609	0.000	0.000	0.000	0.000
82	C	630	ARG	1	0.880	0.932	16.106	16.489	16.489	0.000	0.000	0.000	0.000
83	C	631	SER	0	0.024	0.011	18.500	-0.440	-0.440	0.000	0.000	0.000	0.000
84	C	632	LEU	0	0.009	0.008	16.903	-0.381	-0.381	0.000	0.000	0.000	0.000
85	C	633	SER	0	-0.042	-0.022	13.940	-1.178	-1.178	0.000	0.000	0.000	0.000
86	C	634	LEU	0	-0.047	-0.023	13.333	-1.627	-1.627	0.000	0.000	0.000	0.000
87	C	635	ILE	0	-0.052	-0.005	14.571	-0.489	-0.489	0.000	0.000	0.000	0.000
88	C	636	ILE	0	-0.037	0.000	9.493	-0.260	-0.260	0.000	0.000	0.000	0.000
89	C	637	LYS	1	0.774	0.898	8.674	21.931	21.931	0.000	0.000	0.000	0.000
90	C	638	THR	0	0.027	-0.005	4.020	-0.937	-0.646	-0.001	-0.025	-0.265	0.000
91	C	639	SER	0	-0.067	-0.041	4.439	2.913	3.101	-0.001	-0.023	-0.164	0.000
92	C	640	PHE	0	-0.013	-0.005	2.124	-4.164	-2.670	4.249	-1.868	-3.875	-0.013
93	C	641	CYS	0	-0.040	-0.017	4.004	6.074	6.208	0.004	-0.067	-0.072	0.000
94	C	642	ALA	0	0.022	0.004	7.377	-1.214	-1.214	0.000	0.000	0.000	0.000
95	C	643	PRO	0	0.003	-0.017	9.383	0.890	0.890	0.000	0.000	0.000	0.000
96	C	644	GLY	0	0.056	0.053	12.789	1.168	1.168	0.000	0.000	0.000	0.000
97	C	645	GLU	-1	-0.904	-0.948	9.155	-25.365	-25.365	0.000	0.000	0.000	0.000
98	C	646	PHE	0	0.006	-0.004	13.081	0.087	0.087	0.000	0.000	0.000	0.000
99	C	647	LEU	0	0.032	0.005	11.505	-0.860	-0.860	0.000	0.000	0.000	0.000
100	C	648	ILE	0	-0.020	-0.033	14.012	0.312	0.312	0.000	0.000	0.000	0.000
101	C	649	ARG	1	0.875	0.951	17.625	14.787	14.787	0.000	0.000	0.000	0.000
102	C	650	GLN	0	0.014	0.009	20.906	-0.063	-0.063	0.000	0.000	0.000	0.000
103	C	651	GLY	0	-0.008	0.004	24.225	0.345	0.345	0.000	0.000	0.000	0.000
104	C	652	ASP	-1	-0.889	-0.936	21.161	-13.231	-13.231	0.000	0.000	0.000	0.000
105	C	653	ALA	0	-0.033	-0.027	23.262	0.010	0.010	0.000	0.000	0.000	0.000
106	C	654	LEU	0	0.051	0.035	19.016	-0.532	-0.532	0.000	0.000	0.000	0.000
107	C	655	GLN	0	-0.094	-0.052	17.376	0.449	0.449	0.000	0.000	0.000	0.000
108	C	656	ALA	0	-0.027	-0.019	15.246	-0.005	-0.005	0.000	0.000	0.000	0.000
109	C	657	ILE	0	0.004	0.025	15.718	0.731	0.731	0.000	0.000	0.000	0.000
110	C	658	TYR	0	-0.023	-0.050	11.692	-1.503	-1.503	0.000	0.000	0.000	0.000
111	C	659	PHE	0	0.082	0.046	9.242	0.949	0.949	0.000	0.000	0.000	0.000
112	C	660	VAL	0	0.019	0.014	9.560	-3.513	-3.513	0.000	0.000	0.000	0.000
113	C	661	CYS	0	-0.003	0.020	5.682	1.554	1.554	0.000	0.000	0.000	0.000
114	C	662	SER	0	-0.049	-0.045	6.496	1.467	1.467	0.000	0.000	0.000	0.000
115	C	663	GLY	0	0.059	0.016	8.790	-0.586	-0.586	0.000	0.000	0.000	0.000
116	C	664	SER	0	0.010	-0.004	10.561	1.125	1.125	0.000	0.000	0.000	0.000
117	C	665	MET	0	-0.013	-0.020	11.807	-1.025	-1.025	0.000	0.000	0.000	0.000
118	C	666	GLU	-1	-0.856	-0.916	15.165	-14.153	-14.153	0.000	0.000	0.000	0.000
119	C	667	VAL	0	0.016	0.000	18.635	-0.460	-0.460	0.000	0.000	0.000	0.000
120	C	668	LEU	0	-0.018	-0.005	21.008	0.684	0.684	0.000	0.000	0.000	0.000
121	C	669	LYS	1	0.894	0.950	23.832	10.652	10.652	0.000	0.000	0.000	0.000
122	C	670	ASP	-1	-0.878	-0.939	26.996	-10.085	-10.085	0.000	0.000	0.000	0.000
123	C	671	ASN	0	-0.037	-0.021	27.647	-0.109	-0.109	0.000	0.000	0.000	0.000
124	C	672	THR	0	-0.028	-0.031	26.775	-0.415	-0.415	0.000	0.000	0.000	0.000
125	C	673	VAL	0	0.010	0.003	23.963	0.222	0.222	0.000	0.000	0.000	0.000
126	C	674	LEU	0	-0.007	0.007	24.151	0.408	0.408	0.000	0.000	0.000	0.000
127	C	675	ALA	0	-0.004	-0.008	21.716	0.131	0.131	0.000	0.000	0.000	0.000
128	C	676	ILE	0	-0.022	-0.011	17.841	-0.221	-0.221	0.000	0.000	0.000	0.000
129	C	677	LEU	0	-0.024	0.002	15.436	0.143	0.143	0.000	0.000	0.000	0.000
130	C	678	GLY	0	0.014	-0.008	13.730	-0.746	-0.746	0.000	0.000	0.000	0.000
131	C	679	LYS	1	0.849	0.899	9.351	29.274	29.274	0.000	0.000	0.000	0.000
132	C	680	GLY	0	0.025	0.027	11.839	-1.264	-1.264	0.000	0.000	0.000	0.000
133	C	681	ASP	-1	-0.819	-0.890	14.326	-17.537	-17.537	0.000	0.000	0.000	0.000
134	C	682	LEU	0	0.003	-0.002	14.297	-1.605	-1.605	0.000	0.000	0.000	0.000
135	C	683	ILE	0	-0.011	-0.005	14.206	1.161	1.161	0.000	0.000	0.000	0.000
136	C	684	GLY	0	0.028	-0.008	17.269	-0.669	-0.669	0.000	0.000	0.000	0.000
137	C	685	SER	0	-0.022	-0.016	19.932	0.658	0.658	0.000	0.000	0.000	0.000
138	C	686	ASP	-1	-0.842	-0.918	23.641	-11.185	-11.185	0.000	0.000	0.000	0.000
139	C	687	SER	0	0.013	-0.005	26.460	-0.027	-0.027	0.000	0.000	0.000	0.000
140	C	688	LEU	0	-0.015	0.006	22.124	-0.059	-0.059	0.000	0.000	0.000	0.000
141	C	689	THR	0	0.015	-0.007	26.081	-0.048	-0.048	0.000	0.000	0.000	0.000
142	C	690	LYS	1	0.841	0.893	28.960	10.657	10.657	0.000	0.000	0.000	0.000
143	C	691	GLU	-1	-0.739	-0.851	29.323	-10.275	-10.275	0.000	0.000	0.000	0.000
144	C	692	GLN	0	0.014	0.007	24.920	0.051	0.051	0.000	0.000	0.000	0.000
145	C	693	VAL	0	-0.035	-0.027	28.558	0.119	0.119	0.000	0.000	0.000	0.000
146	C	694	ILE	0	0.012	0.019	24.052	-0.426	-0.426	0.000	0.000	0.000	0.000
147	C	695	LYS	1	0.923	0.969	24.986	10.352	10.352	0.000	0.000	0.000	0.000
148	C	696	THR	0	0.051	0.030	21.088	0.276	0.276	0.000	0.000	0.000	0.000
149	C	697	ASN	0	-0.005	0.010	24.341	0.009	0.009	0.000	0.000	0.000	0.000
150	C	698	ALA	0	0.036	0.014	23.654	0.361	0.361	0.000	0.000	0.000	0.000
151	C	699	ASN	0	-0.031	-0.019	20.748	-0.503	-0.503	0.000	0.000	0.000	0.000
152	C	700	VAL	0	0.015	0.015	15.394	0.036	0.036	0.000	0.000	0.000	0.000
153	C	701	LYS	1	0.926	0.968	15.640	14.760	14.760	0.000	0.000	0.000	0.000
154	C	702	ALA	0	0.032	0.014	11.358	0.147	0.147	0.000	0.000	0.000	0.000
155	C	703	LEU	0	0.001	0.015	13.403	0.675	0.675	0.000	0.000	0.000	0.000
156	C	704	THR	0	-0.040	-0.013	10.725	0.577	0.577	0.000	0.000	0.000	0.000
157	C	705	TYR	0	-0.012	-0.013	7.004	-0.014	-0.014	0.000	0.000	0.000	0.000
158	C	706	CYS	0	-0.034	0.008	7.506	0.848	0.848	0.000	0.000	0.000	0.000
159	C	707	ASP	-1	-0.831	-0.888	1.785	-127.267	-129.585	17.391	-8.247	-6.826	-0.106
160	C	708	LEU	0	-0.004	-0.012	4.609	7.451	7.543	-0.001	-0.018	-0.073	0.000
161	C	709	GLN	0	0.011	-0.013	5.901	-1.325	-1.325	0.000	0.000	0.000	0.000
162	C	710	TYR	0	0.043	0.021	8.373	3.469	3.469	0.000	0.000	0.000	0.000
163	C	711	ILE	0	0.042	0.032	11.725	-0.582	-0.582	0.000	0.000	0.000	0.000
164	C	712	SER	0	0.006	0.004	14.896	1.192	1.192	0.000	0.000	0.000	0.000
165	C	713	LEU	0	0.069	0.010	17.210	0.366	0.366	0.000	0.000	0.000	0.000
166	C	714	LYS	1	0.896	0.970	18.846	15.304	15.304	0.000	0.000	0.000	0.000
167	C	715	GLY	0	0.061	0.024	18.902	0.463	0.463	0.000	0.000	0.000	0.000
168	C	716	LEU	0	0.039	0.020	19.302	0.384	0.384	0.000	0.000	0.000	0.000
169	C	717	ARG	1	0.882	0.947	20.978	11.709	11.709	0.000	0.000	0.000	0.000
170	C	718	GLU	-1	-0.838	-0.885	23.026	-11.246	-11.246	0.000	0.000	0.000	0.000
171	C	719	VAL	0	0.032	0.006	20.501	0.410	0.410	0.000	0.000	0.000	0.000
172	C	720	LEU	0	0.000	0.004	23.665	0.505	0.505	0.000	0.000	0.000	0.000
173	C	721	ARG	1	0.756	0.838	25.858	11.606	11.606	0.000	0.000	0.000	0.000
174	C	722	LEU	0	-0.013	0.002	25.379	0.406	0.406	0.000	0.000	0.000	0.000
175	C	723	TYR	0	0.008	0.001	25.135	0.156	0.156	0.000	0.000	0.000	0.000
176	C	724	PRO	0	0.022	0.006	28.325	-0.138	-0.138	0.000	0.000	0.000	0.000
177	C	725	GLU	-1	-0.902	-0.950	29.619	-10.369	-10.369	0.000	0.000	0.000	0.000
178	C	726	TYR	0	0.031	-0.028	22.359	-0.126	-0.126	0.000	0.000	0.000	0.000
179	C	727	ALA	0	-0.031	-0.003	26.813	-0.221	-0.221	0.000	0.000	0.000	0.000
180	C	728	GLN	0	-0.019	-0.015	27.859	-0.070	-0.070	0.000	0.000	0.000	0.000
181	C	729	LYS	1	0.948	1.004	28.367	10.065	10.065	0.000	0.000	0.000	0.000
182	C	730	PHE	0	-0.024	-0.020	20.432	-0.244	-0.244	0.000	0.000	0.000	0.000
183	C	731	VAL	0	-0.056	-0.049	25.217	-0.192	-0.192	0.000	0.000	0.000	0.000
184	C	732	SER	0	-0.075	-0.057	27.315	0.073	0.073	0.000	0.000	0.000	0.000
185	C	733	GLU	-1	-0.890	-0.937	26.764	-10.611	-10.611	0.000	0.000	0.000	0.000
186	C	734	ILE	0	-0.014	0.004	22.469	-0.436	-0.436	0.000	0.000	0.000	0.000
187	C	735	GLN	0	-0.040	-0.053	23.357	-0.579	-0.579	0.000	0.000	0.000	0.000
188	C	736	HIS	0	-0.009	0.005	25.036	0.034	0.034	0.000	0.000	0.000	0.000
189	C	737	ASP	-1	-0.835	-0.935	18.249	-16.552	-16.552	0.000	0.000	0.000	0.000
190	C	738	LEU	0	-0.076	-0.018	19.558	-0.807	-0.807	0.000	0.000	0.000	0.000
191	C	739	THR	0	0.022	0.030	18.777	0.419	0.419	0.000	0.000	0.000	0.000
192	C	740	TYR	0	0.000	-0.010	19.946	0.535	0.535	0.000	0.000	0.000	0.000
193	C	741	ASN	0	0.041	0.016	21.340	-0.376	-0.376	0.000	0.000	0.000	0.000
194	C	742	LEU	0	-0.033	-0.007	19.575	0.248	0.248	0.000	0.000	0.000	0.000
195	C	743	ARG	1	0.856	0.906	24.137	10.742	10.742	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:549:ARG)