FMO DATABASE

FMODB ID: 22V7R

Calculation Name: 3MKQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MKQ

Chain ID: B

ChEMBL ID:

UniProt ID: P53622

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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1600484.721562
FMO2-HF: Nuclear repulsion	1531484.975839
FMO2-HF: Total energy	-68999.745723
FMO2-MP2: Total energy	-69202.264577

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(B:642:ALA)

Summations of interaction energy for fragment #1(B:642:ALA)

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.
-6.262	-9.811	16.975	-7.779	-5.647	-0.035

Interaction energy analysis for fragmet #1(B:642:ALA)

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 : -0.002

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	B	644	GLN	0	0.031	-0.006	1.839	-6.263	-9.365	11.956	-5.095	-3.760	-0.041
4	B	645	PHE	0	-0.044	-0.015	1.904	0.542	-0.001	5.020	-2.675	-1.802	0.006
5	B	646	VAL	0	-0.008	0.015	5.198	0.520	0.616	-0.001	-0.009	-0.085	0.000
6	B	647	GLN	0	-0.014	-0.021	7.440	0.130	0.130	0.000	0.000	0.000	0.000
7	B	648	ASP	-1	-0.815	-0.913	10.944	-0.426	-0.426	0.000	0.000	0.000	0.000
8	B	649	PRO	0	-0.030	-0.006	12.087	-0.135	-0.135	0.000	0.000	0.000	0.000
9	B	650	HIS	1	0.928	0.969	13.093	0.380	0.380	0.000	0.000	0.000	0.000
10	B	651	ILE	0	0.081	0.039	11.125	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	652	ARG	1	0.871	0.951	8.038	1.039	1.039	0.000	0.000	0.000	0.000
12	B	653	PHE	0	-0.002	0.008	10.373	-0.085	-0.085	0.000	0.000	0.000	0.000
13	B	654	ASP	-1	-0.821	-0.923	13.049	-0.527	-0.527	0.000	0.000	0.000	0.000
14	B	655	LEU	0	-0.003	0.006	7.819	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	656	ALA	0	-0.038	-0.010	9.649	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	657	LEU	0	0.005	-0.014	10.555	0.102	0.102	0.000	0.000	0.000	0.000
17	B	658	GLU	-1	-0.976	-0.966	11.783	-0.511	-0.511	0.000	0.000	0.000	0.000
18	B	659	TYR	0	-0.124	-0.068	6.461	-0.035	-0.035	0.000	0.000	0.000	0.000
19	B	660	GLY	0	0.049	0.039	10.956	0.025	0.025	0.000	0.000	0.000	0.000
20	B	661	ASN	0	-0.056	-0.029	7.703	0.108	0.108	0.000	0.000	0.000	0.000
21	B	662	LEU	0	0.056	-0.004	11.295	-0.064	-0.064	0.000	0.000	0.000	0.000
22	B	663	ASP	-1	-0.940	-0.953	10.758	-0.456	-0.456	0.000	0.000	0.000	0.000
23	B	664	ALA	0	0.011	-0.005	8.093	-0.023	-0.023	0.000	0.000	0.000	0.000
24	B	665	ALA	0	0.036	0.017	9.908	0.006	0.006	0.000	0.000	0.000	0.000
25	B	666	LEU	0	0.013	-0.003	13.045	0.071	0.071	0.000	0.000	0.000	0.000
26	B	667	ASP	-1	-0.940	-0.964	10.607	-0.595	-0.595	0.000	0.000	0.000	0.000
27	B	668	GLU	-1	-0.892	-0.970	9.890	-0.950	-0.950	0.000	0.000	0.000	0.000
28	B	669	ALA	0	-0.008	-0.009	13.285	0.084	0.084	0.000	0.000	0.000	0.000
29	B	670	LYS	1	0.915	0.963	16.268	0.378	0.378	0.000	0.000	0.000	0.000
30	B	671	LYS	1	0.841	0.931	10.640	0.748	0.748	0.000	0.000	0.000	0.000
31	B	672	LEU	0	-0.057	-0.029	15.283	0.035	0.035	0.000	0.000	0.000	0.000
32	B	673	ASN	0	-0.006	0.005	18.756	0.037	0.037	0.000	0.000	0.000	0.000
33	B	674	ASP	-1	-0.838	-0.917	21.241	-0.275	-0.275	0.000	0.000	0.000	0.000
34	B	675	SER	0	0.013	-0.023	23.013	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	676	ILE	0	-0.012	0.002	22.893	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	677	THR	0	-0.028	-0.018	18.102	-0.020	-0.020	0.000	0.000	0.000	0.000
37	B	678	TRP	0	0.027	0.012	19.836	-0.032	-0.032	0.000	0.000	0.000	0.000
38	B	679	GLU	-1	-0.871	-0.956	22.229	-0.208	-0.208	0.000	0.000	0.000	0.000
39	B	680	ARG	1	0.848	0.937	17.366	0.428	0.428	0.000	0.000	0.000	0.000
40	B	681	LEU	0	-0.018	0.009	16.770	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	682	ILE	0	0.000	0.000	19.807	0.007	0.007	0.000	0.000	0.000	0.000
42	B	683	GLN	0	-0.048	-0.028	22.710	0.023	0.023	0.000	0.000	0.000	0.000
43	B	684	GLU	-1	-0.838	-0.912	16.670	-0.387	-0.387	0.000	0.000	0.000	0.000
44	B	685	ALA	0	-0.038	-0.021	20.167	0.006	0.006	0.000	0.000	0.000	0.000
45	B	686	LEU	0	-0.006	-0.018	21.096	0.019	0.019	0.000	0.000	0.000	0.000
46	B	687	ALA	0	-0.033	0.008	21.112	0.019	0.019	0.000	0.000	0.000	0.000
47	B	688	GLN	0	-0.076	-0.036	15.908	0.029	0.029	0.000	0.000	0.000	0.000
48	B	689	GLY	0	0.010	0.006	21.611	0.015	0.015	0.000	0.000	0.000	0.000
49	B	690	ASN	0	-0.005	-0.005	19.329	0.037	0.037	0.000	0.000	0.000	0.000
50	B	691	ALA	0	0.087	0.031	22.969	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	692	SER	0	-0.028	-0.008	23.095	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	693	LEU	0	-0.002	-0.010	18.189	0.002	0.002	0.000	0.000	0.000	0.000
53	B	694	ALA	0	0.063	0.029	22.189	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	695	GLU	-1	-0.794	-0.840	24.842	-0.115	-0.115	0.000	0.000	0.000	0.000
55	B	696	MET	0	-0.014	0.002	20.067	0.006	0.006	0.000	0.000	0.000	0.000
56	B	697	ILE	0	0.012	-0.002	20.713	0.003	0.003	0.000	0.000	0.000	0.000
57	B	698	TYR	0	0.013	-0.013	24.494	0.010	0.010	0.000	0.000	0.000	0.000
58	B	699	GLN	0	-0.038	-0.020	27.620	0.004	0.004	0.000	0.000	0.000	0.000
59	B	700	THR	0	-0.073	-0.026	24.228	0.003	0.003	0.000	0.000	0.000	0.000
60	B	701	GLN	0	-0.021	-0.016	26.176	0.003	0.003	0.000	0.000	0.000	0.000
61	B	702	HIS	0	-0.004	0.006	28.806	0.009	0.009	0.000	0.000	0.000	0.000
62	B	703	SER	0	-0.053	-0.020	31.024	0.002	0.002	0.000	0.000	0.000	0.000
63	B	704	PHE	0	0.078	0.008	32.897	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	705	ASP	-1	-0.767	-0.855	35.509	-0.090	-0.090	0.000	0.000	0.000	0.000
65	B	706	LYS	1	0.901	0.954	29.519	0.162	0.162	0.000	0.000	0.000	0.000
66	B	707	LEU	0	-0.018	-0.001	30.031	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	708	SER	0	0.015	0.014	33.302	0.005	0.005	0.000	0.000	0.000	0.000
68	B	709	PHE	0	0.001	0.004	33.621	0.004	0.004	0.000	0.000	0.000	0.000
69	B	710	LEU	0	-0.011	-0.004	28.895	0.002	0.002	0.000	0.000	0.000	0.000
70	B	711	TYR	0	-0.055	-0.115	31.514	0.003	0.003	0.000	0.000	0.000	0.000
71	B	712	LEU	0	-0.012	0.014	35.196	0.005	0.005	0.000	0.000	0.000	0.000
72	B	713	VAL	0	-0.046	-0.027	32.984	0.004	0.004	0.000	0.000	0.000	0.000
73	B	714	THR	0	-0.043	-0.009	31.634	0.000	0.000	0.000	0.000	0.000	0.000
74	B	715	GLY	0	0.007	0.006	34.024	0.003	0.003	0.000	0.000	0.000	0.000
75	B	716	ASP	-1	-0.866	-0.949	33.838	-0.078	-0.078	0.000	0.000	0.000	0.000
76	B	717	VAL	0	0.032	0.001	36.523	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	718	ASN	0	-0.020	-0.011	37.648	0.003	0.003	0.000	0.000	0.000	0.000
78	B	719	LYS	1	0.830	0.914	30.447	0.105	0.105	0.000	0.000	0.000	0.000
79	B	720	LEU	0	0.012	0.009	36.906	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	721	SER	0	0.026	0.009	39.073	0.001	0.001	0.000	0.000	0.000	0.000
81	B	722	LYS	1	0.935	0.970	35.545	0.072	0.072	0.000	0.000	0.000	0.000
82	B	723	MET	0	-0.045	-0.010	34.483	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	724	GLN	0	0.047	0.035	39.210	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	725	ASN	0	-0.009	-0.013	42.192	0.001	0.001	0.000	0.000	0.000	0.000
85	B	726	ILE	0	-0.050	-0.001	37.662	0.001	0.001	0.000	0.000	0.000	0.000
86	B	727	ALA	0	0.021	0.002	40.937	0.001	0.001	0.000	0.000	0.000	0.000
87	B	728	GLN	0	0.044	0.012	42.856	0.001	0.001	0.000	0.000	0.000	0.000
88	B	729	THR	0	-0.092	-0.047	42.786	0.003	0.003	0.000	0.000	0.000	0.000
89	B	730	ARG	1	0.822	0.909	39.047	0.082	0.082	0.000	0.000	0.000	0.000
90	B	731	GLU	-1	-0.920	-0.952	43.683	-0.055	-0.055	0.000	0.000	0.000	0.000
91	B	732	ASP	-1	-0.867	-0.910	42.588	-0.076	-0.076	0.000	0.000	0.000	0.000
92	B	733	PHE	0	0.077	0.004	45.147	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	734	GLY	0	-0.020	0.004	45.203	0.001	0.001	0.000	0.000	0.000	0.000
94	B	735	SER	0	-0.054	-0.062	40.635	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	736	MET	0	-0.025	-0.001	43.162	0.000	0.000	0.000	0.000	0.000	0.000
96	B	737	LEU	0	0.008	0.006	45.845	0.001	0.001	0.000	0.000	0.000	0.000
97	B	738	LEU	0	0.000	0.010	39.708	0.001	0.001	0.000	0.000	0.000	0.000
98	B	739	ASN	0	-0.031	-0.040	40.294	0.000	0.000	0.000	0.000	0.000	0.000
99	B	740	THR	0	0.105	0.060	43.343	0.003	0.003	0.000	0.000	0.000	0.000
100	B	741	PHE	0	-0.066	-0.040	44.892	0.003	0.003	0.000	0.000	0.000	0.000
101	B	742	TYR	0	-0.041	-0.022	38.998	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	743	ASN	0	-0.033	-0.007	43.468	0.002	0.002	0.000	0.000	0.000	0.000
103	B	744	ASN	0	-0.014	0.012	45.252	0.002	0.002	0.000	0.000	0.000	0.000
104	B	745	SER	0	0.021	0.033	48.561	0.004	0.004	0.000	0.000	0.000	0.000
105	B	746	THR	0	0.004	-0.011	50.562	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	747	LYS	1	0.985	0.992	53.583	0.034	0.034	0.000	0.000	0.000	0.000
107	B	748	GLU	-1	-0.847	-0.924	47.825	-0.053	-0.053	0.000	0.000	0.000	0.000
108	B	749	ARG	1	0.865	0.938	49.384	0.052	0.052	0.000	0.000	0.000	0.000
109	B	750	SER	0	-0.037	-0.018	52.251	0.000	0.000	0.000	0.000	0.000	0.000
110	B	751	SER	0	0.039	0.021	54.100	0.001	0.001	0.000	0.000	0.000	0.000
111	B	752	ILE	0	-0.012	-0.006	49.229	0.000	0.000	0.000	0.000	0.000	0.000
112	B	753	PHE	0	-0.017	-0.022	52.703	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	754	ALA	0	0.009	0.013	55.055	0.000	0.000	0.000	0.000	0.000	0.000
114	B	755	GLU	-1	-0.962	-0.980	54.174	-0.043	-0.043	0.000	0.000	0.000	0.000
115	B	756	GLY	0	-0.027	0.007	53.811	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	757	GLY	0	-0.029	-0.015	54.460	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	758	SER	0	-0.069	-0.039	57.122	0.002	0.002	0.000	0.000	0.000	0.000
118	B	759	LEU	0	0.115	0.040	58.871	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	760	PRO	0	-0.001	0.006	61.201	0.000	0.000	0.000	0.000	0.000	0.000
120	B	761	LEU	0	0.003	0.002	56.111	0.000	0.000	0.000	0.000	0.000	0.000
121	B	762	ALA	0	-0.008	0.010	58.009	0.000	0.000	0.000	0.000	0.000	0.000
122	B	763	TYR	0	0.068	0.024	58.975	0.000	0.000	0.000	0.000	0.000	0.000
123	B	764	ALA	0	0.006	0.007	59.546	0.000	0.000	0.000	0.000	0.000	0.000
124	B	765	VAL	0	-0.041	-0.018	55.336	0.000	0.000	0.000	0.000	0.000	0.000
125	B	766	ALA	0	0.021	0.018	58.366	0.000	0.000	0.000	0.000	0.000	0.000
126	B	767	LYS	1	0.932	0.960	60.655	0.030	0.030	0.000	0.000	0.000	0.000
127	B	768	ALA	0	-0.038	-0.004	59.218	0.001	0.001	0.000	0.000	0.000	0.000
128	B	769	ASN	0	-0.102	-0.072	56.331	0.000	0.000	0.000	0.000	0.000	0.000
129	B	770	GLY	0	0.024	0.027	59.816	0.000	0.000	0.000	0.000	0.000	0.000
130	B	771	ASP	-1	-0.946	-0.968	60.423	-0.032	-0.032	0.000	0.000	0.000	0.000
131	B	772	GLU	-1	-0.802	-0.939	62.731	-0.029	-0.029	0.000	0.000	0.000	0.000
132	B	773	ALA	0	-0.046	-0.008	64.819	0.000	0.000	0.000	0.000	0.000	0.000
133	B	774	ALA	0	0.006	0.002	61.503	0.000	0.000	0.000	0.000	0.000	0.000
134	B	775	ALA	0	-0.026	-0.014	63.538	0.000	0.000	0.000	0.000	0.000	0.000
135	B	776	SER	0	0.008	-0.010	64.908	0.000	0.000	0.000	0.000	0.000	0.000
136	B	777	ALA	0	0.074	0.048	64.815	0.000	0.000	0.000	0.000	0.000	0.000
137	B	778	PHE	0	-0.001	-0.011	59.215	0.000	0.000	0.000	0.000	0.000	0.000
138	B	779	LEU	0	-0.052	-0.023	64.824	0.000	0.000	0.000	0.000	0.000	0.000
139	B	780	GLU	-1	-0.995	-0.994	68.029	-0.025	-0.025	0.000	0.000	0.000	0.000
140	B	781	GLN	0	-0.096	-0.046	62.756	0.000	0.000	0.000	0.000	0.000	0.000
141	B	782	ALA	0	-0.073	-0.017	66.166	0.000	0.000	0.000	0.000	0.000	0.000
142	B	783	GLU	-1	-0.944	-0.987	67.752	-0.026	-0.026	0.000	0.000	0.000	0.000
143	B	784	VAL	0	-0.067	-0.031	69.040	0.000	0.000	0.000	0.000	0.000	0.000
144	B	785	ASP	-1	-0.824	-0.890	71.817	-0.024	-0.024	0.000	0.000	0.000	0.000
145	B	786	GLU	-1	-0.972	-1.018	71.060	-0.027	-0.027	0.000	0.000	0.000	0.000
146	B	787	GLN	0	-0.078	-0.031	72.924	0.000	0.000	0.000	0.000	0.000	0.000
147	B	788	ASP	-1	-0.961	-0.992	74.064	-0.025	-0.025	0.000	0.000	0.000	0.000
148	B	789	VAL	0	-0.029	-0.002	68.290	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	790	THR	0	-0.069	-0.043	69.324	0.001	0.001	0.000	0.000	0.000	0.000
150	B	791	LEU	0	-0.032	-0.011	66.011	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	792	PRO	0	-0.019	-0.010	62.742	0.000	0.000	0.000	0.000	0.000	0.000
152	B	793	ASP	-1	-0.908	-0.946	65.879	-0.030	-0.030	0.000	0.000	0.000	0.000
153	B	794	GLN	0	-0.064	-0.044	64.516	0.000	0.000	0.000	0.000	0.000	0.000
154	B	795	MET	0	-0.028	-0.004	62.164	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	796	ASP	-1	-0.887	-0.958	58.668	-0.035	-0.035	0.000	0.000	0.000	0.000
156	B	797	ALA	0	0.013	0.034	58.088	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	798	SER	0	-0.079	-0.069	51.735	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	799	ASN	0	-0.033	-0.030	53.368	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	800	PHE	0	-0.003	-0.004	52.276	0.000	0.000	0.000	0.000	0.000	0.000
160	B	801	VAL	0	-0.037	0.006	47.164	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	802	GLN	0	0.021	0.004	44.696	0.003	0.003	0.000	0.000	0.000	0.000
162	B	803	ARG	1	0.955	0.968	45.506	0.043	0.043	0.000	0.000	0.000	0.000
163	B	804	PRO	0	-0.001	0.013	41.196	0.000	0.000	0.000	0.000	0.000	0.000
164	B	805	VAL	0	0.049	0.012	40.721	0.003	0.003	0.000	0.000	0.000	0.000
165	B	806	ILE	0	-0.029	-0.014	36.229	0.003	0.003	0.000	0.000	0.000	0.000
166	B	807	SER	0	-0.044	-0.009	38.812	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	808	LYS	1	0.962	0.974	32.093	0.060	0.060	0.000	0.000	0.000	0.000
168	B	809	PRO	0	0.018	0.025	33.139	0.000	0.000	0.000	0.000	0.000	0.000
169	B	810	LEU	0	-0.022	-0.009	29.602	0.001	0.001	0.000	0.000	0.000	0.000
170	B	811	GLU	-1	-0.913	-0.965	26.338	-0.111	-0.111	0.000	0.000	0.000	0.000
171	B	812	LYS	1	0.907	0.940	20.206	0.169	0.169	0.000	0.000	0.000	0.000
172	B	813	TRP	0	0.004	0.022	25.142	0.018	0.018	0.000	0.000	0.000	0.000
173	B	814	PRO	0	-0.035	-0.020	24.394	-0.009	-0.009	0.000	0.000	0.000	0.000
174	B	815	LEU	0	0.009	0.006	19.732	0.000	0.000	0.000	0.000	0.000	0.000
175	B	816	LYS	1	0.907	0.951	21.303	0.108	0.108	0.000	0.000	0.000	0.000
176	B	817	GLU	-1	-0.883	-0.941	18.143	-0.109	-0.109	0.000	0.000	0.000	0.000
177	B	818	ALA	0	-0.040	-0.008	15.716	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:642:ALA)