FMO DATABASE

FMODB ID: 661LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1601078.944803
FMO2-HF: Nuclear repulsion	1532077.863034
FMO2-HF: Total energy	-69001.081769
FMO2-MP2: Total energy	-69203.491304

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.
-5.057	-4.614	9.521	-4.905	-5.059	-0.028

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 : 0.040 / q_NPA : 0.003

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	0.037	-0.005	2.002	-5.263	-5.520	6.753	-3.386	-3.110	-0.027
4	B	645	PHE	0	-0.030	-0.010	2.192	0.417	1.021	2.769	-1.510	-1.863	-0.001
5	B	646	VAL	0	-0.001	0.021	5.141	0.581	0.677	-0.001	-0.009	-0.086	0.000
6	B	647	GLN	0	-0.005	-0.013	7.415	0.143	0.143	0.000	0.000	0.000	0.000
7	B	648	ASP	-1	-0.812	-0.911	10.910	-0.452	-0.452	0.000	0.000	0.000	0.000
8	B	649	PRO	0	0.027	0.019	12.031	-0.119	-0.119	0.000	0.000	0.000	0.000
9	B	650	HIS	1	0.902	0.947	13.083	0.388	0.388	0.000	0.000	0.000	0.000
10	B	651	ILE	0	0.061	0.029	11.245	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	652	ARG	1	0.750	0.883	7.596	1.053	1.053	0.000	0.000	0.000	0.000
12	B	653	PHE	0	0.002	0.005	10.373	-0.081	-0.081	0.000	0.000	0.000	0.000
13	B	654	ASP	-1	-0.795	-0.891	13.052	-0.515	-0.515	0.000	0.000	0.000	0.000
14	B	655	LEU	0	-0.011	0.003	7.871	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	656	ALA	0	-0.031	-0.011	9.696	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	657	LEU	0	0.007	-0.008	10.600	0.103	0.103	0.000	0.000	0.000	0.000
17	B	658	GLU	-1	-0.947	-0.948	12.030	-0.569	-0.569	0.000	0.000	0.000	0.000
18	B	659	TYR	0	-0.139	-0.082	7.370	-0.022	-0.022	0.000	0.000	0.000	0.000
19	B	660	GLY	0	0.039	0.035	11.000	0.032	0.032	0.000	0.000	0.000	0.000
20	B	661	ASN	0	-0.052	-0.033	7.897	0.084	0.084	0.000	0.000	0.000	0.000
21	B	662	LEU	0	0.080	0.010	11.251	-0.068	-0.068	0.000	0.000	0.000	0.000
22	B	663	ASP	-1	-0.930	-0.948	10.832	-0.402	-0.402	0.000	0.000	0.000	0.000
23	B	664	ALA	0	-0.010	-0.018	8.009	-0.021	-0.021	0.000	0.000	0.000	0.000
24	B	665	ALA	0	0.026	0.013	9.931	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	666	LEU	0	0.019	0.004	13.063	0.058	0.058	0.000	0.000	0.000	0.000
26	B	667	ASP	-1	-0.871	-0.930	11.006	-0.446	-0.446	0.000	0.000	0.000	0.000
27	B	668	GLU	-1	-0.797	-0.886	10.323	-0.887	-0.887	0.000	0.000	0.000	0.000
28	B	669	ALA	0	0.008	0.001	13.293	0.074	0.074	0.000	0.000	0.000	0.000
29	B	670	LYS	1	0.850	0.927	14.988	0.396	0.396	0.000	0.000	0.000	0.000
30	B	671	LYS	1	0.807	0.894	10.613	0.748	0.748	0.000	0.000	0.000	0.000
31	B	672	LEU	0	-0.054	-0.027	15.543	0.030	0.030	0.000	0.000	0.000	0.000
32	B	673	ASN	0	-0.001	0.016	18.757	0.034	0.034	0.000	0.000	0.000	0.000
33	B	674	ASP	-1	-0.807	-0.871	21.274	-0.276	-0.276	0.000	0.000	0.000	0.000
34	B	675	SER	0	0.023	-0.022	23.020	-0.013	-0.013	0.000	0.000	0.000	0.000
35	B	676	ILE	0	-0.019	-0.003	23.167	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	677	THR	0	-0.057	-0.056	18.134	-0.019	-0.019	0.000	0.000	0.000	0.000
37	B	678	TRP	0	0.031	0.003	19.674	-0.029	-0.029	0.000	0.000	0.000	0.000
38	B	679	GLU	-1	-0.823	-0.921	22.241	-0.190	-0.190	0.000	0.000	0.000	0.000
39	B	680	ARG	1	0.817	0.903	17.610	0.428	0.428	0.000	0.000	0.000	0.000
40	B	681	LEU	0	-0.007	0.009	16.699	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	682	ILE	0	-0.007	-0.007	19.748	0.008	0.008	0.000	0.000	0.000	0.000
42	B	683	GLN	0	-0.055	-0.035	22.971	0.025	0.025	0.000	0.000	0.000	0.000
43	B	684	GLU	-1	-0.841	-0.910	16.714	-0.365	-0.365	0.000	0.000	0.000	0.000
44	B	685	ALA	0	-0.037	-0.019	20.207	0.008	0.008	0.000	0.000	0.000	0.000
45	B	686	LEU	0	0.004	-0.014	21.047	0.019	0.019	0.000	0.000	0.000	0.000
46	B	687	ALA	0	-0.043	0.004	21.174	0.019	0.019	0.000	0.000	0.000	0.000
47	B	688	GLN	0	-0.089	-0.043	15.773	0.033	0.033	0.000	0.000	0.000	0.000
48	B	689	GLY	0	0.008	0.003	21.639	0.016	0.016	0.000	0.000	0.000	0.000
49	B	690	ASN	0	-0.008	-0.015	19.000	0.038	0.038	0.000	0.000	0.000	0.000
50	B	691	ALA	0	0.082	0.032	22.930	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	692	SER	0	-0.009	-0.007	23.246	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	693	LEU	0	0.006	-0.002	18.083	0.002	0.002	0.000	0.000	0.000	0.000
53	B	694	ALA	0	0.062	0.030	22.142	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	695	GLU	-1	-0.780	-0.850	24.791	-0.102	-0.102	0.000	0.000	0.000	0.000
55	B	696	MET	0	-0.026	-0.004	20.398	0.006	0.006	0.000	0.000	0.000	0.000
56	B	697	ILE	0	0.014	-0.001	20.649	0.003	0.003	0.000	0.000	0.000	0.000
57	B	698	TYR	0	0.018	-0.013	24.515	0.010	0.010	0.000	0.000	0.000	0.000
58	B	699	GLN	0	-0.035	-0.014	27.694	0.006	0.006	0.000	0.000	0.000	0.000
59	B	700	THR	0	-0.065	-0.020	24.152	0.003	0.003	0.000	0.000	0.000	0.000
60	B	701	GLN	0	-0.033	-0.025	25.992	0.008	0.008	0.000	0.000	0.000	0.000
61	B	702	HIS	0	-0.006	0.002	28.822	0.010	0.010	0.000	0.000	0.000	0.000
62	B	703	SER	0	-0.033	-0.008	31.064	0.003	0.003	0.000	0.000	0.000	0.000
63	B	704	PHE	0	0.069	0.005	32.915	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	705	ASP	-1	-0.770	-0.859	35.530	-0.084	-0.084	0.000	0.000	0.000	0.000
65	B	706	LYS	1	0.853	0.937	29.168	0.162	0.162	0.000	0.000	0.000	0.000
66	B	707	LEU	0	-0.028	-0.008	30.047	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	708	SER	0	0.006	-0.006	33.250	0.005	0.005	0.000	0.000	0.000	0.000
68	B	709	PHE	0	0.005	0.004	33.451	0.004	0.004	0.000	0.000	0.000	0.000
69	B	710	LEU	0	-0.003	0.001	28.649	0.002	0.002	0.000	0.000	0.000	0.000
70	B	711	TYR	0	-0.038	-0.067	31.604	0.003	0.003	0.000	0.000	0.000	0.000
71	B	712	LEU	0	-0.003	0.018	35.152	0.005	0.005	0.000	0.000	0.000	0.000
72	B	713	VAL	0	-0.048	-0.027	32.998	0.004	0.004	0.000	0.000	0.000	0.000
73	B	714	THR	0	-0.060	-0.024	31.444	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	715	GLY	0	0.004	0.004	33.985	0.004	0.004	0.000	0.000	0.000	0.000
75	B	716	ASP	-1	-0.868	-0.941	33.934	-0.067	-0.067	0.000	0.000	0.000	0.000
76	B	717	VAL	0	0.052	0.005	36.485	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	718	ASN	0	-0.038	-0.012	37.762	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	719	LYS	1	0.838	0.892	30.316	0.094	0.094	0.000	0.000	0.000	0.000
79	B	720	LEU	0	0.004	0.009	36.864	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	721	SER	0	0.004	0.005	39.029	0.001	0.001	0.000	0.000	0.000	0.000
81	B	722	LYS	1	0.909	0.952	36.105	0.061	0.061	0.000	0.000	0.000	0.000
82	B	723	MET	0	-0.027	-0.005	35.156	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	724	GLN	0	0.019	0.021	39.235	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	725	ASN	0	0.006	-0.003	42.295	0.001	0.001	0.000	0.000	0.000	0.000
85	B	726	ILE	0	-0.028	0.012	37.642	0.001	0.001	0.000	0.000	0.000	0.000
86	B	727	ALA	0	0.011	0.001	40.959	0.000	0.000	0.000	0.000	0.000	0.000
87	B	728	GLN	0	0.045	0.011	42.878	0.001	0.001	0.000	0.000	0.000	0.000
88	B	729	THR	0	-0.097	-0.056	42.811	0.002	0.002	0.000	0.000	0.000	0.000
89	B	730	ARG	1	0.738	0.863	38.945	0.077	0.077	0.000	0.000	0.000	0.000
90	B	731	GLU	-1	-0.930	-0.962	43.701	-0.051	-0.051	0.000	0.000	0.000	0.000
91	B	732	ASP	-1	-0.810	-0.879	42.232	-0.074	-0.074	0.000	0.000	0.000	0.000
92	B	733	PHE	0	0.089	0.017	45.166	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	734	GLY	0	-0.022	0.005	45.223	0.001	0.001	0.000	0.000	0.000	0.000
94	B	735	SER	0	-0.023	-0.041	40.704	0.000	0.000	0.000	0.000	0.000	0.000
95	B	736	MET	0	-0.017	0.001	43.183	0.000	0.000	0.000	0.000	0.000	0.000
96	B	737	LEU	0	0.007	0.008	45.868	0.001	0.001	0.000	0.000	0.000	0.000
97	B	738	LEU	0	-0.016	0.004	39.702	0.001	0.001	0.000	0.000	0.000	0.000
98	B	739	ASN	0	-0.029	-0.036	40.379	0.000	0.000	0.000	0.000	0.000	0.000
99	B	740	THR	0	0.042	0.031	43.293	0.003	0.003	0.000	0.000	0.000	0.000
100	B	741	PHE	0	-0.056	-0.027	44.909	0.003	0.003	0.000	0.000	0.000	0.000
101	B	742	TYR	0	-0.049	-0.028	38.818	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	743	ASN	0	-0.031	-0.021	43.421	0.001	0.001	0.000	0.000	0.000	0.000
103	B	744	ASN	0	-0.036	-0.004	45.208	0.002	0.002	0.000	0.000	0.000	0.000
104	B	745	SER	0	0.000	0.015	48.516	0.003	0.003	0.000	0.000	0.000	0.000
105	B	746	THR	0	0.002	-0.011	50.516	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	747	LYS	1	0.929	0.945	53.535	0.031	0.031	0.000	0.000	0.000	0.000
107	B	748	GLU	-1	-0.793	-0.875	47.782	-0.048	-0.048	0.000	0.000	0.000	0.000
108	B	749	ARG	1	0.889	0.944	49.502	0.048	0.048	0.000	0.000	0.000	0.000
109	B	750	SER	0	-0.056	-0.030	52.201	0.000	0.000	0.000	0.000	0.000	0.000
110	B	751	SER	0	0.043	0.022	54.110	0.001	0.001	0.000	0.000	0.000	0.000
111	B	752	ILE	0	-0.008	-0.001	49.569	0.000	0.000	0.000	0.000	0.000	0.000
112	B	753	PHE	0	-0.016	-0.022	52.725	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	754	ALA	0	0.010	0.014	55.076	0.000	0.000	0.000	0.000	0.000	0.000
114	B	755	GLU	-1	-0.953	-0.977	54.024	-0.040	-0.040	0.000	0.000	0.000	0.000
115	B	756	GLY	0	-0.021	0.002	53.832	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	757	GLY	0	-0.036	-0.017	54.479	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	758	SER	0	-0.070	-0.042	57.197	0.002	0.002	0.000	0.000	0.000	0.000
118	B	759	LEU	0	0.101	0.037	58.890	0.000	0.000	0.000	0.000	0.000	0.000
119	B	760	PRO	0	0.013	0.010	61.479	0.000	0.000	0.000	0.000	0.000	0.000
120	B	761	LEU	0	-0.005	0.002	56.095	0.000	0.000	0.000	0.000	0.000	0.000
121	B	762	ALA	0	-0.005	0.013	57.958	0.000	0.000	0.000	0.000	0.000	0.000
122	B	763	TYR	0	0.002	-0.027	58.930	0.000	0.000	0.000	0.000	0.000	0.000
123	B	764	ALA	0	0.014	0.011	59.556	0.000	0.000	0.000	0.000	0.000	0.000
124	B	765	VAL	0	-0.036	-0.014	55.326	0.000	0.000	0.000	0.000	0.000	0.000
125	B	766	ALA	0	0.017	0.020	58.316	0.000	0.000	0.000	0.000	0.000	0.000
126	B	767	LYS	1	0.843	0.902	60.606	0.027	0.027	0.000	0.000	0.000	0.000
127	B	768	ALA	0	-0.059	-0.012	59.196	0.001	0.001	0.000	0.000	0.000	0.000
128	B	769	ASN	0	-0.094	-0.077	56.495	0.000	0.000	0.000	0.000	0.000	0.000
129	B	770	GLY	0	0.021	0.025	59.771	0.000	0.000	0.000	0.000	0.000	0.000
130	B	771	ASP	-1	-0.906	-0.936	60.434	-0.029	-0.029	0.000	0.000	0.000	0.000
131	B	772	GLU	-1	-0.767	-0.908	62.685	-0.027	-0.027	0.000	0.000	0.000	0.000
132	B	773	ALA	0	-0.046	0.001	64.828	0.000	0.000	0.000	0.000	0.000	0.000
133	B	774	ALA	0	0.007	0.002	61.409	0.000	0.000	0.000	0.000	0.000	0.000
134	B	775	ALA	0	-0.002	-0.004	63.489	0.000	0.000	0.000	0.000	0.000	0.000
135	B	776	SER	0	0.007	-0.015	64.858	0.000	0.000	0.000	0.000	0.000	0.000
136	B	777	ALA	0	0.053	0.039	64.844	0.000	0.000	0.000	0.000	0.000	0.000
137	B	778	PHE	0	0.001	-0.011	59.347	0.000	0.000	0.000	0.000	0.000	0.000
138	B	779	LEU	0	-0.043	-0.020	64.846	0.000	0.000	0.000	0.000	0.000	0.000
139	B	780	GLU	-1	-0.999	-0.995	68.028	-0.023	-0.023	0.000	0.000	0.000	0.000
140	B	781	GLN	0	-0.090	-0.041	62.791	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	782	ALA	0	-0.075	-0.020	66.099	0.000	0.000	0.000	0.000	0.000	0.000
142	B	783	GLU	-1	-0.941	-0.984	67.773	-0.025	-0.025	0.000	0.000	0.000	0.000
143	B	784	VAL	0	-0.064	-0.031	69.138	0.000	0.000	0.000	0.000	0.000	0.000
144	B	785	ASP	-1	-0.818	-0.901	71.838	-0.022	-0.022	0.000	0.000	0.000	0.000
145	B	786	GLU	-1	-0.786	-0.895	70.262	-0.027	-0.027	0.000	0.000	0.000	0.000
146	B	787	GLN	0	-0.168	-0.081	72.872	0.000	0.000	0.000	0.000	0.000	0.000
147	B	788	ASP	-1	-0.927	-0.969	74.349	-0.023	-0.023	0.000	0.000	0.000	0.000
148	B	789	VAL	0	-0.023	0.007	68.138	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	790	THR	0	-0.075	-0.048	69.262	0.001	0.001	0.000	0.000	0.000	0.000
150	B	791	LEU	0	-0.002	0.004	65.845	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	792	PRO	0	-0.020	-0.012	62.714	0.000	0.000	0.000	0.000	0.000	0.000
152	B	793	ASP	-1	-0.907	-0.943	65.828	-0.029	-0.029	0.000	0.000	0.000	0.000
153	B	794	GLN	0	-0.099	-0.062	64.534	0.001	0.001	0.000	0.000	0.000	0.000
154	B	795	MET	0	-0.014	-0.001	62.115	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	796	ASP	-1	-0.857	-0.945	58.614	-0.033	-0.033	0.000	0.000	0.000	0.000
156	B	797	ALA	0	0.009	0.029	58.127	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	798	SER	0	-0.069	-0.058	51.681	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	799	ASN	0	-0.038	-0.032	53.325	0.000	0.000	0.000	0.000	0.000	0.000
159	B	800	PHE	0	-0.006	0.001	52.197	0.000	0.000	0.000	0.000	0.000	0.000
160	B	801	VAL	0	-0.030	-0.001	47.080	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	802	GLN	0	-0.014	-0.006	44.701	0.002	0.002	0.000	0.000	0.000	0.000
162	B	803	ARG	1	0.962	0.972	45.420	0.038	0.038	0.000	0.000	0.000	0.000
163	B	804	PRO	0	0.016	0.017	40.974	0.000	0.000	0.000	0.000	0.000	0.000
164	B	805	VAL	0	0.038	0.006	40.939	0.003	0.003	0.000	0.000	0.000	0.000
165	B	806	ILE	0	-0.047	-0.019	36.183	0.003	0.003	0.000	0.000	0.000	0.000
166	B	807	SER	0	-0.017	-0.001	39.033	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	808	LYS	1	0.957	0.975	31.704	0.049	0.049	0.000	0.000	0.000	0.000
168	B	809	PRO	0	0.036	0.037	32.979	0.000	0.000	0.000	0.000	0.000	0.000
169	B	810	LEU	0	-0.037	-0.018	29.449	0.002	0.002	0.000	0.000	0.000	0.000
170	B	811	GLU	-1	-0.871	-0.950	25.634	-0.103	-0.103	0.000	0.000	0.000	0.000
171	B	812	LYS	1	0.853	0.923	20.992	0.124	0.124	0.000	0.000	0.000	0.000
172	B	813	TRP	0	0.007	0.024	25.107	0.018	0.018	0.000	0.000	0.000	0.000
173	B	814	PRO	0	-0.025	-0.016	24.369	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	815	LEU	0	0.002	0.007	19.790	0.000	0.000	0.000	0.000	0.000	0.000
175	B	816	LYS	1	0.898	0.944	21.358	0.092	0.092	0.000	0.000	0.000	0.000
176	B	817	GLU	-1	-0.877	-0.934	18.141	-0.075	-0.075	0.000	0.000	0.000	0.000
177	B	818	ALA	0	-0.042	-0.013	15.718	-0.011	-0.011	0.000	0.000	0.000	0.000

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