FMO DATABASE

FMODB ID: 6Y38Z

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	OptHSide
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	-2167981.057341
FMO2-HF: Nuclear repulsion	2089903.008412
FMO2-HF: Total energy	-78078.048929
FMO2-MP2: Total energy	-78304.866839

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.
-77.1	-75.302	21.454	-11.08	-12.172	-0.117

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 : 0.893 / q_NPA : 0.939

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	0.053	0.032	3.803	2.334	4.181	-0.029	-0.870	-0.948	0.000
4	C	552	TYR	0	0.041	0.037	6.703	2.713	2.713	0.000	0.000	0.000	0.000
5	C	553	HIS	0	0.024	0.014	4.698	2.489	2.584	-0.001	-0.005	-0.090	0.000
6	C	554	THR	0	-0.023	-0.031	4.682	1.244	1.319	-0.001	-0.004	-0.070	0.000
7	C	555	ARG	1	0.892	0.959	6.891	21.934	21.934	0.000	0.000	0.000	0.000
8	C	556	THR	0	-0.029	-0.016	9.966	1.850	1.850	0.000	0.000	0.000	0.000
9	C	557	LYS	1	0.828	0.903	8.854	18.078	18.078	0.000	0.000	0.000	0.000
10	C	558	ASP	-1	-0.817	-0.897	11.176	-17.650	-17.650	0.000	0.000	0.000	0.000
11	C	559	LEU	0	0.009	0.010	13.106	1.074	1.074	0.000	0.000	0.000	0.000
12	C	560	LYS	1	0.928	0.953	13.215	16.404	16.404	0.000	0.000	0.000	0.000
13	C	561	ASP	-1	-0.795	-0.884	14.149	-14.034	-14.034	0.000	0.000	0.000	0.000
14	C	562	PHE	0	0.012	0.013	16.540	0.694	0.694	0.000	0.000	0.000	0.000
15	C	563	ILE	0	0.000	-0.016	18.494	0.627	0.627	0.000	0.000	0.000	0.000
16	C	564	ARG	1	0.881	0.942	17.185	13.145	13.145	0.000	0.000	0.000	0.000
17	C	565	VAL	0	-0.029	-0.021	19.751	0.526	0.526	0.000	0.000	0.000	0.000
18	C	566	HIS	0	-0.030	-0.006	22.344	0.583	0.583	0.000	0.000	0.000	0.000
19	C	567	ARG	1	0.830	0.918	24.598	10.084	10.084	0.000	0.000	0.000	0.000
20	C	568	LEU	0	0.046	0.023	23.444	0.311	0.311	0.000	0.000	0.000	0.000
21	C	569	PRO	0	0.018	0.018	25.237	-0.153	-0.153	0.000	0.000	0.000	0.000
22	C	570	LYS	1	0.980	0.975	22.639	10.780	10.780	0.000	0.000	0.000	0.000
23	C	571	ALA	0	0.010	-0.001	25.354	-0.263	-0.263	0.000	0.000	0.000	0.000
24	C	572	LEU	0	0.016	0.004	25.270	-0.130	-0.130	0.000	0.000	0.000	0.000
25	C	573	ALA	0	0.053	0.028	21.634	-0.304	-0.304	0.000	0.000	0.000	0.000
26	C	574	GLN	0	0.005	0.006	21.404	-0.384	-0.384	0.000	0.000	0.000	0.000
27	C	575	ARG	1	0.992	0.990	22.584	9.122	9.122	0.000	0.000	0.000	0.000
28	C	576	MET	0	-0.031	-0.005	20.433	-0.055	-0.055	0.000	0.000	0.000	0.000
29	C	577	LEU	0	-0.013	-0.016	16.103	-0.471	-0.471	0.000	0.000	0.000	0.000
30	C	578	GLU	-1	-0.855	-0.908	18.299	-13.087	-13.087	0.000	0.000	0.000	0.000
31	C	579	CYS	0	0.005	0.003	20.717	-0.124	-0.124	0.000	0.000	0.000	0.000
32	C	580	PHE	0	-0.031	-0.028	12.304	-0.164	-0.164	0.000	0.000	0.000	0.000
33	C	581	GLN	0	-0.038	-0.020	16.233	-1.369	-1.369	0.000	0.000	0.000	0.000
34	C	582	THR	0	-0.036	-0.025	17.283	-0.358	-0.358	0.000	0.000	0.000	0.000
35	C	583	THR	0	-0.023	-0.018	19.227	0.328	0.328	0.000	0.000	0.000	0.000
36	C	584	TRP	0	-0.059	-0.023	10.196	0.399	0.399	0.000	0.000	0.000	0.000
37	C	585	SER	0	0.028	0.019	14.969	0.333	0.333	0.000	0.000	0.000	0.000
38	C	586	VAL	0	0.016	0.021	9.902	0.112	0.112	0.000	0.000	0.000	0.000
39	C	587	ASN	0	0.007	0.003	12.640	-0.251	-0.251	0.000	0.000	0.000	0.000
40	C	588	ASN	0	-0.064	-0.059	15.660	0.239	0.239	0.000	0.000	0.000	0.000
41	C	589	GLY	0	0.007	0.012	13.184	0.714	0.714	0.000	0.000	0.000	0.000
42	C	590	ILE	0	-0.017	0.001	11.370	-1.049	-1.049	0.000	0.000	0.000	0.000
43	C	591	ASP	-1	-0.790	-0.864	8.888	-22.480	-22.480	0.000	0.000	0.000	0.000
44	C	592	VAL	0	-0.030	-0.021	10.925	-0.324	-0.324	0.000	0.000	0.000	0.000
45	C	593	SER	0	-0.052	-0.040	11.290	0.863	0.863	0.000	0.000	0.000	0.000
46	C	594	GLU	-1	-0.794	-0.894	13.760	-16.477	-16.477	0.000	0.000	0.000	0.000
47	C	595	LEU	0	-0.006	-0.010	11.953	0.823	0.823	0.000	0.000	0.000	0.000
48	C	596	LEU	0	0.030	0.016	14.942	0.581	0.581	0.000	0.000	0.000	0.000
49	C	597	LYS	1	0.814	0.902	17.892	14.619	14.619	0.000	0.000	0.000	0.000
50	C	598	ASP	-1	-0.906	-0.952	20.627	-12.196	-12.196	0.000	0.000	0.000	0.000
51	C	599	PHE	0	-0.053	-0.020	18.174	0.229	0.229	0.000	0.000	0.000	0.000
52	C	600	PRO	0	0.049	0.019	22.999	0.149	0.149	0.000	0.000	0.000	0.000
53	C	601	ASP	-1	-0.816	-0.941	24.766	-12.964	-12.964	0.000	0.000	0.000	0.000
54	C	602	GLU	-1	-0.938	-0.961	24.356	-11.761	-11.761	0.000	0.000	0.000	0.000
55	C	603	LEU	0	-0.004	0.003	21.280	-0.349	-0.349	0.000	0.000	0.000	0.000
56	C	604	ARG	1	0.879	0.945	20.153	13.374	13.374	0.000	0.000	0.000	0.000
57	C	605	ALA	0	-0.021	-0.009	19.651	-0.854	-0.854	0.000	0.000	0.000	0.000
58	C	606	ASP	-1	-0.884	-0.950	19.925	-15.602	-15.602	0.000	0.000	0.000	0.000
59	C	607	ILE	0	0.002	0.015	15.011	-0.963	-0.963	0.000	0.000	0.000	0.000
60	C	608	ALA	0	0.035	0.019	15.517	-1.220	-1.220	0.000	0.000	0.000	0.000
61	C	609	MET	0	-0.085	-0.039	16.018	-0.407	-0.407	0.000	0.000	0.000	0.000
62	C	610	HIS	0	-0.017	0.002	13.901	0.015	0.015	0.000	0.000	0.000	0.000
63	C	611	LEU	0	-0.101	-0.033	10.301	-2.213	-2.213	0.000	0.000	0.000	0.000
64	C	612	ASN	0	-0.017	-0.025	10.811	1.634	1.634	0.000	0.000	0.000	0.000
65	C	613	LYS	1	0.898	0.964	7.871	30.816	30.816	0.000	0.000	0.000	0.000
66	C	614	GLU	-1	-0.744	-0.867	6.855	-36.913	-36.913	0.000	0.000	0.000	0.000
67	C	615	LEU	0	-0.019	0.004	10.241	1.812	1.812	0.000	0.000	0.000	0.000
68	C	616	LEU	0	-0.065	-0.047	12.041	1.473	1.473	0.000	0.000	0.000	0.000
69	C	617	GLN	0	-0.067	-0.034	12.861	1.134	1.134	0.000	0.000	0.000	0.000
70	C	618	LEU	0	-0.057	0.000	14.287	0.688	0.688	0.000	0.000	0.000	0.000
71	C	619	PRO	0	0.090	0.037	17.539	0.246	0.246	0.000	0.000	0.000	0.000
72	C	620	LEU	0	0.015	0.029	19.855	0.457	0.457	0.000	0.000	0.000	0.000
73	C	621	PHE	0	-0.080	-0.031	16.665	0.396	0.396	0.000	0.000	0.000	0.000
74	C	622	GLU	-1	-0.913	-0.942	20.887	-12.357	-12.357	0.000	0.000	0.000	0.000
75	C	623	SER	0	-0.003	-0.015	23.358	0.154	0.154	0.000	0.000	0.000	0.000
76	C	624	ALA	0	-0.034	-0.003	22.014	0.296	0.296	0.000	0.000	0.000	0.000
77	C	625	SER	0	0.044	0.019	23.991	-0.057	-0.057	0.000	0.000	0.000	0.000
78	C	626	ARG	1	0.950	0.976	23.042	12.602	12.602	0.000	0.000	0.000	0.000
79	C	627	GLY	0	-0.005	-0.012	23.109	-0.534	-0.534	0.000	0.000	0.000	0.000
80	C	628	CYS	0	-0.051	-0.011	22.793	-0.281	-0.281	0.000	0.000	0.000	0.000
81	C	629	LEU	0	0.081	0.031	18.142	-0.643	-0.643	0.000	0.000	0.000	0.000
82	C	630	ARG	1	0.878	0.930	15.911	16.643	16.643	0.000	0.000	0.000	0.000
83	C	631	SER	0	0.023	0.012	18.317	-0.435	-0.435	0.000	0.000	0.000	0.000
84	C	632	LEU	0	0.020	0.010	16.706	-0.419	-0.419	0.000	0.000	0.000	0.000
85	C	633	SER	0	-0.040	-0.020	13.762	-1.185	-1.185	0.000	0.000	0.000	0.000
86	C	634	LEU	0	-0.023	-0.014	13.139	-1.797	-1.797	0.000	0.000	0.000	0.000
87	C	635	ILE	0	-0.055	-0.010	14.489	-0.563	-0.563	0.000	0.000	0.000	0.000
88	C	636	ILE	0	-0.028	0.005	9.293	-0.438	-0.438	0.000	0.000	0.000	0.000
89	C	637	LYS	1	0.746	0.866	8.788	21.959	21.959	0.000	0.000	0.000	0.000
90	C	638	THR	0	0.038	0.007	3.902	0.242	0.582	0.001	-0.041	-0.299	0.000
91	C	639	SER	0	-0.072	-0.048	4.455	2.592	2.776	-0.001	-0.023	-0.160	0.000
92	C	640	PHE	0	-0.003	0.000	2.201	-3.832	-1.964	3.281	-1.616	-3.533	-0.011
93	C	641	CYS	0	-0.047	-0.025	4.025	5.503	5.600	0.003	-0.053	-0.048	0.000
94	C	642	ALA	0	0.022	0.001	7.478	-0.947	-0.947	0.000	0.000	0.000	0.000
95	C	643	PRO	0	0.003	-0.018	9.494	0.782	0.782	0.000	0.000	0.000	0.000
96	C	644	GLY	0	0.046	0.047	12.874	1.095	1.095	0.000	0.000	0.000	0.000
97	C	645	GLU	-1	-0.877	-0.924	9.066	-25.857	-25.857	0.000	0.000	0.000	0.000
98	C	646	PHE	0	0.007	-0.003	13.183	0.013	0.013	0.000	0.000	0.000	0.000
99	C	647	LEU	0	0.014	-0.001	11.583	-0.894	-0.894	0.000	0.000	0.000	0.000
100	C	648	ILE	0	-0.015	-0.029	14.006	0.223	0.223	0.000	0.000	0.000	0.000
101	C	649	ARG	1	0.880	0.942	17.612	14.959	14.959	0.000	0.000	0.000	0.000
102	C	650	GLN	0	0.024	0.010	20.953	0.129	0.129	0.000	0.000	0.000	0.000
103	C	651	GLY	0	0.003	0.011	24.213	0.336	0.336	0.000	0.000	0.000	0.000
104	C	652	ASP	-1	-0.859	-0.915	21.459	-13.213	-13.213	0.000	0.000	0.000	0.000
105	C	653	ALA	0	-0.053	-0.037	23.360	0.005	0.005	0.000	0.000	0.000	0.000
106	C	654	LEU	0	0.053	0.034	18.923	-0.548	-0.548	0.000	0.000	0.000	0.000
107	C	655	GLN	0	-0.054	-0.024	17.364	0.409	0.409	0.000	0.000	0.000	0.000
108	C	656	ALA	0	-0.025	-0.023	15.124	-0.037	-0.037	0.000	0.000	0.000	0.000
109	C	657	ILE	0	0.008	0.027	15.890	0.753	0.753	0.000	0.000	0.000	0.000
110	C	658	TYR	0	-0.025	-0.049	11.751	-1.552	-1.552	0.000	0.000	0.000	0.000
111	C	659	PHE	0	0.079	0.041	9.206	0.930	0.930	0.000	0.000	0.000	0.000
112	C	660	VAL	0	0.001	0.009	9.523	-3.496	-3.496	0.000	0.000	0.000	0.000
113	C	661	CYS	0	-0.011	0.012	5.853	0.553	0.553	0.000	0.000	0.000	0.000
114	C	662	SER	0	-0.055	-0.045	6.239	1.753	1.753	0.000	0.000	0.000	0.000
115	C	663	GLY	0	0.056	0.015	8.867	-0.620	-0.620	0.000	0.000	0.000	0.000
116	C	664	SER	0	0.001	-0.007	10.643	1.210	1.210	0.000	0.000	0.000	0.000
117	C	665	MET	0	-0.022	-0.020	11.200	-0.738	-0.738	0.000	0.000	0.000	0.000
118	C	666	GLU	-1	-0.779	-0.872	15.203	-13.962	-13.962	0.000	0.000	0.000	0.000
119	C	667	VAL	0	0.024	0.005	18.650	-0.473	-0.473	0.000	0.000	0.000	0.000
120	C	668	LEU	0	-0.022	-0.004	21.017	0.666	0.666	0.000	0.000	0.000	0.000
121	C	669	LYS	1	0.871	0.933	23.842	10.666	10.666	0.000	0.000	0.000	0.000
122	C	670	ASP	-1	-0.874	-0.936	27.008	-10.069	-10.069	0.000	0.000	0.000	0.000
123	C	671	ASN	0	-0.027	-0.017	27.397	-0.122	-0.122	0.000	0.000	0.000	0.000
124	C	672	THR	0	-0.027	-0.031	26.670	-0.415	-0.415	0.000	0.000	0.000	0.000
125	C	673	VAL	0	-0.009	0.000	23.829	0.225	0.225	0.000	0.000	0.000	0.000
126	C	674	LEU	0	-0.001	0.009	24.168	0.402	0.402	0.000	0.000	0.000	0.000
127	C	675	ALA	0	0.002	-0.003	21.710	0.135	0.135	0.000	0.000	0.000	0.000
128	C	676	ILE	0	-0.035	-0.022	18.252	-0.220	-0.220	0.000	0.000	0.000	0.000
129	C	677	LEU	0	-0.020	0.005	15.576	0.133	0.133	0.000	0.000	0.000	0.000
130	C	678	GLY	0	0.021	-0.009	13.779	-0.689	-0.689	0.000	0.000	0.000	0.000
131	C	679	LYS	1	0.843	0.893	9.229	28.939	28.939	0.000	0.000	0.000	0.000
132	C	680	GLY	0	0.032	0.030	11.843	-1.255	-1.255	0.000	0.000	0.000	0.000
133	C	681	ASP	-1	-0.778	-0.851	14.314	-17.197	-17.197	0.000	0.000	0.000	0.000
134	C	682	LEU	0	0.006	-0.003	14.234	-1.642	-1.642	0.000	0.000	0.000	0.000
135	C	683	ILE	0	-0.013	-0.003	14.208	1.168	1.168	0.000	0.000	0.000	0.000
136	C	684	GLY	0	0.031	-0.005	17.210	-0.703	-0.703	0.000	0.000	0.000	0.000
137	C	685	SER	0	-0.031	-0.020	19.871	0.682	0.682	0.000	0.000	0.000	0.000
138	C	686	ASP	-1	-0.833	-0.915	23.576	-11.301	-11.301	0.000	0.000	0.000	0.000
139	C	687	SER	0	0.014	-0.003	26.382	-0.017	-0.017	0.000	0.000	0.000	0.000
140	C	688	LEU	0	0.008	0.015	21.888	-0.072	-0.072	0.000	0.000	0.000	0.000
141	C	689	THR	0	0.007	-0.009	25.988	-0.060	-0.060	0.000	0.000	0.000	0.000
142	C	690	LYS	1	0.829	0.894	28.954	10.768	10.768	0.000	0.000	0.000	0.000
143	C	691	GLU	-1	-0.720	-0.844	29.331	-10.311	-10.311	0.000	0.000	0.000	0.000
144	C	692	GLN	0	0.038	0.016	25.043	0.042	0.042	0.000	0.000	0.000	0.000
145	C	693	VAL	0	-0.052	-0.040	28.552	0.114	0.114	0.000	0.000	0.000	0.000
146	C	694	ILE	0	-0.004	0.018	24.110	-0.440	-0.440	0.000	0.000	0.000	0.000
147	C	695	LYS	1	0.908	0.966	24.934	10.526	10.526	0.000	0.000	0.000	0.000
148	C	696	THR	0	0.052	0.030	20.981	0.277	0.277	0.000	0.000	0.000	0.000
149	C	697	ASN	0	0.007	0.024	24.310	-0.032	-0.032	0.000	0.000	0.000	0.000
150	C	698	ALA	0	0.057	0.027	23.384	0.372	0.372	0.000	0.000	0.000	0.000
151	C	699	ASN	0	-0.037	-0.026	20.852	-0.505	-0.505	0.000	0.000	0.000	0.000
152	C	700	VAL	0	0.011	0.010	15.525	0.039	0.039	0.000	0.000	0.000	0.000
153	C	701	LYS	1	0.868	0.928	15.678	14.558	14.558	0.000	0.000	0.000	0.000
154	C	702	ALA	0	0.027	0.012	11.400	0.158	0.158	0.000	0.000	0.000	0.000
155	C	703	LEU	0	0.003	0.016	13.458	0.718	0.718	0.000	0.000	0.000	0.000
156	C	704	THR	0	-0.040	-0.017	11.134	0.574	0.574	0.000	0.000	0.000	0.000
157	C	705	TYR	0	0.010	-0.004	7.098	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	706	CYS	0	-0.052	0.001	7.569	0.838	0.838	0.000	0.000	0.000	0.000
159	C	707	ASP	-1	-0.843	-0.896	1.780	-125.582	-128.383	18.202	-8.449	-6.951	-0.106
160	C	708	LEU	0	0.018	0.000	4.642	7.274	7.367	-0.001	-0.019	-0.073	0.000
161	C	709	GLN	0	-0.002	-0.021	5.686	-1.291	-1.291	0.000	0.000	0.000	0.000
162	C	710	TYR	0	0.043	0.013	8.246	3.782	3.782	0.000	0.000	0.000	0.000
163	C	711	ILE	0	0.041	0.033	11.625	-0.656	-0.656	0.000	0.000	0.000	0.000
164	C	712	SER	0	-0.004	0.000	14.783	1.262	1.262	0.000	0.000	0.000	0.000
165	C	713	LEU	0	0.073	0.013	17.168	0.358	0.358	0.000	0.000	0.000	0.000
166	C	714	LYS	1	0.867	0.954	18.563	15.798	15.798	0.000	0.000	0.000	0.000
167	C	715	GLY	0	0.050	0.025	18.930	0.456	0.456	0.000	0.000	0.000	0.000
168	C	716	LEU	0	0.033	0.017	19.159	0.397	0.397	0.000	0.000	0.000	0.000
169	C	717	ARG	1	0.901	0.957	20.788	11.811	11.811	0.000	0.000	0.000	0.000
170	C	718	GLU	-1	-0.843	-0.890	23.071	-11.403	-11.403	0.000	0.000	0.000	0.000
171	C	719	VAL	0	0.032	0.007	20.420	0.423	0.423	0.000	0.000	0.000	0.000
172	C	720	LEU	0	0.003	0.008	23.405	0.518	0.518	0.000	0.000	0.000	0.000
173	C	721	ARG	1	0.758	0.839	25.671	11.738	11.738	0.000	0.000	0.000	0.000
174	C	722	LEU	0	-0.019	-0.001	25.324	0.420	0.420	0.000	0.000	0.000	0.000
175	C	723	TYR	0	0.020	0.007	24.732	0.189	0.189	0.000	0.000	0.000	0.000
176	C	724	PRO	0	0.024	0.009	28.142	-0.128	-0.128	0.000	0.000	0.000	0.000
177	C	725	GLU	-1	-0.859	-0.931	29.143	-10.625	-10.625	0.000	0.000	0.000	0.000
178	C	726	TYR	0	0.041	-0.009	22.095	-0.130	-0.130	0.000	0.000	0.000	0.000
179	C	727	ALA	0	-0.030	0.001	26.639	-0.219	-0.219	0.000	0.000	0.000	0.000
180	C	728	GLN	0	-0.024	-0.015	27.688	-0.051	-0.051	0.000	0.000	0.000	0.000
181	C	729	LYS	1	0.916	0.986	28.088	10.231	10.231	0.000	0.000	0.000	0.000
182	C	730	PHE	0	0.001	-0.022	20.198	-0.197	-0.197	0.000	0.000	0.000	0.000
183	C	731	VAL	0	-0.054	-0.038	24.907	-0.194	-0.194	0.000	0.000	0.000	0.000
184	C	732	SER	0	-0.075	-0.061	26.986	0.049	0.049	0.000	0.000	0.000	0.000
185	C	733	GLU	-1	-0.890	-0.938	26.644	-10.641	-10.641	0.000	0.000	0.000	0.000
186	C	734	ILE	0	-0.012	0.006	22.206	-0.413	-0.413	0.000	0.000	0.000	0.000
187	C	735	GLN	0	-0.061	-0.061	23.249	-0.545	-0.545	0.000	0.000	0.000	0.000
188	C	736	HIS	0	-0.012	0.006	24.950	0.021	0.021	0.000	0.000	0.000	0.000
189	C	737	ASP	-1	-0.848	-0.944	18.367	-16.658	-16.658	0.000	0.000	0.000	0.000
190	C	738	LEU	0	-0.066	-0.009	19.479	-0.811	-0.811	0.000	0.000	0.000	0.000
191	C	739	THR	0	-0.023	-0.014	18.641	0.523	0.523	0.000	0.000	0.000	0.000
192	C	740	TYR	0	-0.026	-0.030	19.920	0.504	0.504	0.000	0.000	0.000	0.000
193	C	741	ASN	0	0.035	0.011	21.303	-0.373	-0.373	0.000	0.000	0.000	0.000
194	C	742	LEU	0	-0.023	-0.006	19.542	0.252	0.252	0.000	0.000	0.000	0.000
195	C	743	ARG	1	0.853	0.908	24.092	10.744	10.744	0.000	0.000	0.000	0.000

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