FMO DATABASE

FMODB ID: 53L7Z

Calculation Name: 2WD5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WD5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CU62

Base Structure: X-ray

Registration Date: 2023-06-21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1812317.120247
FMO2-HF: Nuclear repulsion	1742421.452006
FMO2-HF: Total energy	-69895.668242
FMO2-MP2: Total energy	-70099.762211

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:499:ARG)

Summations of interaction energy for fragment #1(A:499: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.
5.333	7.654	12.761	-7.851	-7.233	-0.07

Interaction energy analysis for fragmet #1(A:499:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.938 / q_NPA : 0.954

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	501	ALA	0	-0.032	-0.026	2.773	4.049	7.120	0.146	-1.220	-1.997	0.007
4	A	502	GLU	-1	-0.823	-0.903	1.789	-59.549	-60.620	12.617	-6.610	-4.937	-0.077
5	A	503	ILE	0	0.040	0.035	4.448	2.519	2.683	-0.001	-0.016	-0.148	0.000
6	A	504	MET	0	-0.054	-0.009	6.977	2.924	2.924	0.000	0.000	0.000	0.000
7	A	505	GLU	-1	-0.913	-0.958	7.491	-20.655	-20.655	0.000	0.000	0.000	0.000
8	A	506	SER	0	0.012	-0.002	8.045	2.392	2.392	0.000	0.000	0.000	0.000
9	A	507	ILE	0	-0.009	-0.011	10.655	1.681	1.681	0.000	0.000	0.000	0.000
10	A	508	LYS	1	0.824	0.912	12.614	16.823	16.823	0.000	0.000	0.000	0.000
11	A	509	ARG	1	0.953	0.969	13.383	17.058	17.058	0.000	0.000	0.000	0.000
12	A	510	LEU	0	-0.005	-0.004	14.321	0.947	0.947	0.000	0.000	0.000	0.000
13	A	511	TYR	0	0.005	0.012	16.732	1.280	1.280	0.000	0.000	0.000	0.000
14	A	512	PRO	0	0.057	0.038	18.489	-0.169	-0.169	0.000	0.000	0.000	0.000
15	A	513	GLY	0	-0.024	-0.023	19.350	-0.410	-0.410	0.000	0.000	0.000	0.000
16	A	514	SER	0	0.002	0.002	20.713	0.253	0.253	0.000	0.000	0.000	0.000
17	A	515	VAL	0	0.007	0.014	14.229	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	516	TYR	0	-0.048	-0.016	16.985	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	517	GLY	0	0.071	0.029	13.184	-0.292	-0.292	0.000	0.000	0.000	0.000
20	A	518	ARG	1	0.792	0.898	6.083	31.273	31.273	0.000	0.000	0.000	0.000
21	A	519	LEU	0	0.044	-0.003	12.649	0.570	0.570	0.000	0.000	0.000	0.000
22	A	520	ILE	0	-0.027	-0.009	9.704	0.821	0.821	0.000	0.000	0.000	0.000
23	A	521	ASP	-1	-0.873	-0.957	11.898	-20.841	-20.841	0.000	0.000	0.000	0.000
24	A	522	LEU	0	-0.002	0.029	14.857	0.888	0.888	0.000	0.000	0.000	0.000
25	A	523	CYS	0	-0.045	-0.020	17.883	1.035	1.035	0.000	0.000	0.000	0.000
26	A	524	GLN	0	0.018	-0.012	17.993	-1.411	-1.411	0.000	0.000	0.000	0.000
27	A	525	PRO	0	-0.007	0.022	19.740	0.694	0.694	0.000	0.000	0.000	0.000
28	A	526	THR	0	-0.024	-0.015	23.037	0.078	0.078	0.000	0.000	0.000	0.000
29	A	527	GLN	0	0.000	-0.005	26.205	0.097	0.097	0.000	0.000	0.000	0.000
30	A	528	LYS	1	1.025	0.999	22.272	12.802	12.802	0.000	0.000	0.000	0.000
31	A	529	LYS	1	0.947	0.976	24.583	9.409	9.409	0.000	0.000	0.000	0.000
32	A	530	TYR	0	0.048	0.007	25.684	0.004	0.004	0.000	0.000	0.000	0.000
33	A	531	GLN	0	-0.026	0.004	20.436	-0.299	-0.299	0.000	0.000	0.000	0.000
34	A	532	ILE	0	0.046	0.023	20.206	-0.787	-0.787	0.000	0.000	0.000	0.000
35	A	533	ALA	0	0.030	0.018	21.512	-0.286	-0.286	0.000	0.000	0.000	0.000
36	A	534	VAL	0	0.018	0.002	19.964	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	535	THR	0	-0.034	0.000	16.331	-0.622	-0.622	0.000	0.000	0.000	0.000
38	A	536	LYS	1	0.893	0.960	17.792	13.912	13.912	0.000	0.000	0.000	0.000
39	A	537	VAL	0	-0.059	-0.034	20.143	-0.111	-0.111	0.000	0.000	0.000	0.000
40	A	538	LEU	0	-0.004	0.007	17.651	0.003	0.003	0.000	0.000	0.000	0.000
41	A	539	GLY	0	0.022	0.011	16.221	-0.352	-0.352	0.000	0.000	0.000	0.000
42	A	540	LYS	1	0.957	0.956	11.700	22.047	22.047	0.000	0.000	0.000	0.000
43	A	541	ASN	0	0.029	0.014	13.717	-1.587	-1.587	0.000	0.000	0.000	0.000
44	A	542	MET	0	-0.019	-0.002	13.131	0.838	0.838	0.000	0.000	0.000	0.000
45	A	543	ASP	-1	-0.863	-0.941	7.762	-31.747	-31.747	0.000	0.000	0.000	0.000
46	A	544	ALA	0	-0.043	-0.017	11.063	-0.835	-0.835	0.000	0.000	0.000	0.000
47	A	545	ILE	0	0.008	0.004	10.018	0.970	0.970	0.000	0.000	0.000	0.000
48	A	546	ILE	0	0.016	0.019	13.890	0.832	0.832	0.000	0.000	0.000	0.000
49	A	547	VAL	0	-0.003	-0.004	17.040	-0.197	-0.197	0.000	0.000	0.000	0.000
50	A	548	ASP	-1	-0.869	-0.935	19.300	-11.587	-11.587	0.000	0.000	0.000	0.000
51	A	549	SER	0	0.029	0.000	22.654	0.421	0.421	0.000	0.000	0.000	0.000
52	A	550	GLU	-1	-0.813	-0.936	22.280	-12.682	-12.682	0.000	0.000	0.000	0.000
53	A	551	LYS	1	0.861	0.933	22.685	11.650	11.650	0.000	0.000	0.000	0.000
54	A	552	THR	0	-0.002	0.011	19.639	-0.566	-0.566	0.000	0.000	0.000	0.000
55	A	553	GLY	0	0.056	0.025	18.384	-0.818	-0.818	0.000	0.000	0.000	0.000
56	A	554	ARG	1	0.876	0.936	18.196	11.380	11.380	0.000	0.000	0.000	0.000
57	A	555	ASP	-1	-0.831	-0.909	19.486	-13.745	-13.745	0.000	0.000	0.000	0.000
58	A	556	CYS	0	-0.031	-0.008	14.723	-0.911	-0.911	0.000	0.000	0.000	0.000
59	A	557	ILE	0	-0.017	-0.008	14.528	-1.338	-1.338	0.000	0.000	0.000	0.000
60	A	558	GLN	0	-0.073	-0.029	15.727	-0.371	-0.371	0.000	0.000	0.000	0.000
61	A	559	TYR	0	0.046	0.008	10.759	-1.230	-1.230	0.000	0.000	0.000	0.000
62	A	560	ILE	0	-0.018	-0.012	10.565	-0.942	-0.942	0.000	0.000	0.000	0.000
63	A	561	LYS	1	0.921	0.949	12.237	15.141	15.141	0.000	0.000	0.000	0.000
64	A	562	GLU	-1	-0.890	-0.932	14.587	-16.366	-16.366	0.000	0.000	0.000	0.000
65	A	563	GLN	0	-0.055	-0.026	9.929	1.459	1.459	0.000	0.000	0.000	0.000
66	A	564	ARG	1	0.906	0.964	10.322	21.660	21.660	0.000	0.000	0.000	0.000
67	A	565	GLY	0	-0.001	0.012	7.914	-2.447	-2.447	0.000	0.000	0.000	0.000
68	A	566	GLU	-1	-0.996	-1.011	4.718	-46.322	-46.165	-0.001	-0.005	-0.151	0.000
69	A	567	PRO	0	-0.013	-0.012	7.806	0.782	0.782	0.000	0.000	0.000	0.000
70	A	568	GLU	-1	-0.816	-0.891	7.508	-34.517	-34.517	0.000	0.000	0.000	0.000
71	A	569	THR	0	-0.078	-0.039	11.499	1.943	1.943	0.000	0.000	0.000	0.000
72	A	570	PHE	0	0.043	0.008	12.900	-0.528	-0.528	0.000	0.000	0.000	0.000
73	A	571	LEU	0	-0.033	-0.011	16.772	0.755	0.755	0.000	0.000	0.000	0.000
74	A	572	PRO	0	0.017	0.013	19.773	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	573	LEU	0	0.008	-0.010	22.228	0.500	0.500	0.000	0.000	0.000	0.000
76	A	574	ASP	-1	-0.810	-0.901	24.492	-11.181	-11.181	0.000	0.000	0.000	0.000
77	A	575	TYR	0	0.012	0.012	26.152	0.448	0.448	0.000	0.000	0.000	0.000
78	A	576	LEU	0	-0.114	-0.039	22.859	0.109	0.109	0.000	0.000	0.000	0.000
79	A	577	GLU	-1	-0.902	-0.948	26.276	-9.589	-9.589	0.000	0.000	0.000	0.000
80	A	578	VAL	0	-0.047	-0.013	26.485	-0.098	-0.098	0.000	0.000	0.000	0.000
81	A	579	LYS	1	0.953	0.968	29.401	9.762	9.762	0.000	0.000	0.000	0.000
82	A	580	PRO	0	0.005	-0.008	31.615	-0.247	-0.247	0.000	0.000	0.000	0.000
83	A	581	THR	0	-0.031	-0.021	31.061	0.041	0.041	0.000	0.000	0.000	0.000
84	A	582	ASP	-1	-0.884	-0.952	33.492	-7.932	-7.932	0.000	0.000	0.000	0.000
85	A	583	GLU	-1	-0.943	-0.987	36.491	-7.891	-7.891	0.000	0.000	0.000	0.000
86	A	584	LYS	1	1.036	1.027	37.801	7.441	7.441	0.000	0.000	0.000	0.000
87	A	585	LEU	0	-0.054	-0.029	35.315	0.033	0.033	0.000	0.000	0.000	0.000
88	A	586	ARG	1	0.743	0.844	33.199	8.731	8.731	0.000	0.000	0.000	0.000
89	A	587	GLU	-1	-0.889	-0.938	38.138	-7.009	-7.009	0.000	0.000	0.000	0.000
90	A	588	LEU	0	-0.099	-0.048	38.045	0.157	0.157	0.000	0.000	0.000	0.000
91	A	589	LYS	1	0.953	0.978	39.704	6.774	6.774	0.000	0.000	0.000	0.000
92	A	590	GLY	0	0.031	0.015	38.743	0.124	0.124	0.000	0.000	0.000	0.000
93	A	591	ALA	0	0.002	0.011	33.785	-0.181	-0.181	0.000	0.000	0.000	0.000
94	A	592	LYS	1	0.960	0.980	32.449	9.420	9.420	0.000	0.000	0.000	0.000
95	A	593	LEU	0	0.007	-0.001	31.249	-0.347	-0.347	0.000	0.000	0.000	0.000
96	A	594	VAL	0	-0.005	-0.003	25.084	-0.104	-0.104	0.000	0.000	0.000	0.000
97	A	595	ILE	0	0.037	0.003	25.979	-0.291	-0.291	0.000	0.000	0.000	0.000
98	A	596	ASP	-1	-0.785	-0.839	27.411	-9.484	-9.484	0.000	0.000	0.000	0.000
99	A	597	VAL	0	-0.048	-0.030	26.004	0.162	0.162	0.000	0.000	0.000	0.000
100	A	598	ILE	0	-0.049	-0.016	21.755	-0.426	-0.426	0.000	0.000	0.000	0.000
101	A	599	ARG	1	0.929	0.972	23.148	12.397	12.397	0.000	0.000	0.000	0.000
102	A	600	TYR	0	-0.021	-0.018	22.346	-0.487	-0.487	0.000	0.000	0.000	0.000
103	A	601	GLU	-1	-0.972	-0.971	21.254	-12.433	-12.433	0.000	0.000	0.000	0.000
104	A	602	PRO	0	0.114	0.054	21.649	-0.444	-0.444	0.000	0.000	0.000	0.000
105	A	603	PRO	0	0.025	-0.011	24.893	-0.236	-0.236	0.000	0.000	0.000	0.000
106	A	604	HIS	0	0.067	0.010	24.703	0.431	0.431	0.000	0.000	0.000	0.000
107	A	605	ILE	0	-0.016	0.009	20.608	0.003	0.003	0.000	0.000	0.000	0.000
108	A	606	LYS	1	0.940	0.969	23.825	9.424	9.424	0.000	0.000	0.000	0.000
109	A	607	LYS	1	0.885	0.943	25.851	10.797	10.797	0.000	0.000	0.000	0.000
110	A	608	ALA	0	0.072	0.031	20.412	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	609	LEU	0	-0.003	-0.005	21.440	-0.410	-0.410	0.000	0.000	0.000	0.000
112	A	610	GLN	0	-0.032	-0.026	23.693	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	611	TYR	0	0.003	0.012	20.247	0.375	0.375	0.000	0.000	0.000	0.000
114	A	612	ALA	0	-0.029	-0.003	20.633	-0.122	-0.122	0.000	0.000	0.000	0.000
115	A	613	CYS	0	-0.088	-0.026	22.432	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	614	GLY	0	0.023	0.014	25.295	0.254	0.254	0.000	0.000	0.000	0.000
117	A	615	ASN	0	-0.013	-0.020	28.544	-0.108	-0.108	0.000	0.000	0.000	0.000
118	A	616	ALA	0	-0.052	-0.014	27.447	0.199	0.199	0.000	0.000	0.000	0.000
119	A	617	LEU	0	0.041	0.018	29.420	0.122	0.122	0.000	0.000	0.000	0.000
120	A	618	VAL	0	-0.045	-0.022	28.145	-0.362	-0.362	0.000	0.000	0.000	0.000
121	A	619	CYS	0	-0.005	0.006	30.200	0.260	0.260	0.000	0.000	0.000	0.000
122	A	620	ASP	-1	-0.858	-0.925	31.093	-9.189	-9.189	0.000	0.000	0.000	0.000
123	A	621	ASN	0	0.047	0.012	31.852	-0.265	-0.265	0.000	0.000	0.000	0.000
124	A	622	VAL	0	0.009	-0.013	30.168	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	623	GLU	-1	-0.931	-0.973	32.657	-7.952	-7.952	0.000	0.000	0.000	0.000
126	A	624	ASP	-1	-0.862	-0.932	35.784	-8.046	-8.046	0.000	0.000	0.000	0.000
127	A	625	ALA	0	-0.055	-0.045	31.536	0.038	0.038	0.000	0.000	0.000	0.000
128	A	626	ARG	1	0.973	0.987	33.628	8.487	8.487	0.000	0.000	0.000	0.000
129	A	627	ARG	1	0.996	0.996	35.124	7.353	7.353	0.000	0.000	0.000	0.000
130	A	628	ILE	0	0.003	-0.001	36.189	0.191	0.191	0.000	0.000	0.000	0.000
131	A	629	ALA	0	-0.047	-0.002	33.609	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	630	PHE	0	-0.048	-0.060	32.592	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	631	GLY	0	0.028	0.037	37.781	0.137	0.137	0.000	0.000	0.000	0.000
134	A	632	GLY	0	-0.019	0.004	40.324	0.200	0.200	0.000	0.000	0.000	0.000
135	A	633	HIS	0	0.060	0.022	41.755	-0.145	-0.145	0.000	0.000	0.000	0.000
136	A	634	GLN	0	-0.009	0.009	37.833	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	635	ARG	1	0.940	0.971	34.590	8.693	8.693	0.000	0.000	0.000	0.000
138	A	636	HIS	1	0.845	0.916	34.261	8.427	8.427	0.000	0.000	0.000	0.000
139	A	637	LYS	1	0.925	0.970	23.980	12.489	12.489	0.000	0.000	0.000	0.000
140	A	638	THR	0	0.022	0.009	30.260	0.138	0.138	0.000	0.000	0.000	0.000
141	A	639	VAL	0	-0.049	-0.016	24.596	-0.233	-0.233	0.000	0.000	0.000	0.000
142	A	640	ALA	0	0.073	0.061	27.892	0.277	0.277	0.000	0.000	0.000	0.000
143	A	641	LEU	0	-0.007	-0.013	26.676	-0.536	-0.536	0.000	0.000	0.000	0.000
144	A	642	ASP	-1	-0.880	-0.938	25.359	-11.309	-11.309	0.000	0.000	0.000	0.000
145	A	643	GLY	0	-0.042	-0.033	22.745	-0.485	-0.485	0.000	0.000	0.000	0.000
146	A	644	THR	0	-0.031	-0.011	23.265	-0.342	-0.342	0.000	0.000	0.000	0.000
147	A	645	LEU	0	-0.041	-0.029	23.351	0.210	0.210	0.000	0.000	0.000	0.000
148	A	646	PHE	0	0.038	0.021	26.437	0.062	0.062	0.000	0.000	0.000	0.000
149	A	647	GLN	0	-0.008	-0.015	25.004	-0.257	-0.257	0.000	0.000	0.000	0.000
150	A	648	LYS	1	0.988	0.979	29.531	10.198	10.198	0.000	0.000	0.000	0.000
151	A	649	SER	0	0.032	0.009	28.466	0.271	0.271	0.000	0.000	0.000	0.000
152	A	650	GLY	0	0.000	0.010	31.671	0.167	0.167	0.000	0.000	0.000	0.000
153	A	651	VAL	0	-0.005	0.006	25.472	0.021	0.021	0.000	0.000	0.000	0.000
154	A	652	ILE	0	0.050	0.021	27.859	0.087	0.087	0.000	0.000	0.000	0.000
155	A	653	SER	0	-0.050	-0.025	22.572	-0.537	-0.537	0.000	0.000	0.000	0.000
156	A	654	GLY	0	0.056	0.015	23.088	0.335	0.335	0.000	0.000	0.000	0.000
157	A	655	GLY	0	0.059	0.043	20.566	-0.425	-0.425	0.000	0.000	0.000	0.000
158	A	656	ALA	0	0.037	0.008	20.150	-0.647	-0.647	0.000	0.000	0.000	0.000
159	A	657	SER	0	-0.012	-0.005	19.111	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	658	ASP	-1	-0.845	-0.923	15.476	-18.357	-18.357	0.000	0.000	0.000	0.000
161	A	659	LEU	0	-0.083	-0.043	15.996	-0.923	-0.923	0.000	0.000	0.000	0.000
162	A	660	LYS	1	0.999	0.985	17.835	13.469	13.469	0.000	0.000	0.000	0.000
163	A	661	ALA	0	-0.031	-0.017	14.274	-0.088	-0.088	0.000	0.000	0.000	0.000
164	A	662	LYS	1	0.960	0.977	12.300	19.241	19.241	0.000	0.000	0.000	0.000
165	A	663	ALA	0	0.002	0.005	14.165	-0.596	-0.596	0.000	0.000	0.000	0.000
166	A	664	ARG	1	0.970	0.985	13.618	19.271	19.271	0.000	0.000	0.000	0.000
167	A	665	ARG	1	0.920	0.970	9.619	27.034	27.034	0.000	0.000	0.000	0.000
168	A	666	TRP	0	-0.070	-0.046	13.450	0.048	0.048	0.000	0.000	0.000	0.000
169	A	667	ASP	-1	-0.894	-0.945	16.624	-14.459	-14.459	0.000	0.000	0.000	0.000
170	A	668	GLU	-1	-0.893	-0.962	11.180	-23.419	-23.419	0.000	0.000	0.000	0.000
171	A	669	LYS	1	0.914	0.983	13.385	16.438	16.438	0.000	0.000	0.000	0.000
172	A	670	ALA	0	-0.062	-0.050	14.947	0.679	0.679	0.000	0.000	0.000	0.000
173	A	671	VAL	0	0.009	0.010	16.635	0.651	0.651	0.000	0.000	0.000	0.000
174	A	672	ASP	-1	-0.828	-0.931	12.696	-19.895	-19.895	0.000	0.000	0.000	0.000
175	A	673	LYS	1	0.828	0.920	16.388	13.250	13.250	0.000	0.000	0.000	0.000
176	A	674	LEU	0	-0.033	-0.012	19.609	0.634	0.634	0.000	0.000	0.000	0.000
177	A	675	LYS	1	0.907	1.003	12.165	20.169	20.169	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:499:ARG)