FMO DATABASE

FMODB ID: YY252

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	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	-1813480.443356
FMO2-HF: Nuclear repulsion	1743583.040323
FMO2-HF: Total energy	-69897.403033
FMO2-MP2: Total energy	-70101.415094

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.
-50.635	-52.544	30.624	-16.312	-12.402	-0.166

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 : 0.850 / q_NPA : 0.895

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	-0.024	-0.016	2.978	4.520	7.487	0.042	-1.177	-1.833	0.007
4	A	502	GLU	-1	-0.839	-0.906	1.719	-59.369	-63.136	18.504	-8.923	-5.813	-0.091
5	A	503	ILE	0	0.039	0.020	4.474	1.970	2.152	-0.001	-0.017	-0.163	0.000
6	A	504	MET	0	-0.025	0.031	7.004	2.648	2.648	0.000	0.000	0.000	0.000
7	A	505	GLU	-1	-0.862	-0.930	7.776	-19.806	-19.806	0.000	0.000	0.000	0.000
8	A	506	SER	0	-0.005	0.000	8.925	1.611	1.611	0.000	0.000	0.000	0.000
9	A	507	ILE	0	-0.013	-0.011	10.681	1.608	1.608	0.000	0.000	0.000	0.000
10	A	508	LYS	1	0.850	0.933	12.642	16.917	16.917	0.000	0.000	0.000	0.000
11	A	509	ARG	1	0.951	0.969	13.122	17.536	17.536	0.000	0.000	0.000	0.000
12	A	510	LEU	0	-0.013	-0.002	14.027	0.943	0.943	0.000	0.000	0.000	0.000
13	A	511	TYR	0	0.017	0.013	16.757	1.273	1.273	0.000	0.000	0.000	0.000
14	A	512	PRO	0	0.062	0.042	18.498	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	513	GLY	0	-0.043	-0.039	19.377	-0.369	-0.369	0.000	0.000	0.000	0.000
16	A	514	SER	0	-0.013	0.004	20.732	0.422	0.422	0.000	0.000	0.000	0.000
17	A	515	VAL	0	0.018	0.003	14.435	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	516	TYR	0	-0.048	-0.047	17.503	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	517	GLY	0	0.060	0.029	13.758	-0.200	-0.200	0.000	0.000	0.000	0.000
20	A	518	ARG	1	0.704	0.810	7.993	31.552	31.552	0.000	0.000	0.000	0.000
21	A	519	LEU	0	0.048	0.006	13.095	0.704	0.704	0.000	0.000	0.000	0.000
22	A	520	ILE	0	-0.027	-0.004	9.861	0.970	0.970	0.000	0.000	0.000	0.000
23	A	521	ASP	-1	-0.846	-0.951	12.549	-20.273	-20.273	0.000	0.000	0.000	0.000
24	A	522	LEU	0	0.002	0.020	15.350	0.897	0.897	0.000	0.000	0.000	0.000
25	A	523	CYS	0	-0.065	-0.028	18.292	0.975	0.975	0.000	0.000	0.000	0.000
26	A	524	GLN	0	0.041	0.001	18.102	-1.188	-1.188	0.000	0.000	0.000	0.000
27	A	525	PRO	0	0.012	0.021	20.009	0.683	0.683	0.000	0.000	0.000	0.000
28	A	526	THR	0	-0.034	-0.021	23.242	0.097	0.097	0.000	0.000	0.000	0.000
29	A	527	GLN	0	0.024	0.014	26.433	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	528	LYS	1	0.914	0.944	21.594	13.062	13.062	0.000	0.000	0.000	0.000
31	A	529	LYS	1	0.957	0.983	24.979	9.279	9.279	0.000	0.000	0.000	0.000
32	A	530	TYR	0	0.029	0.002	25.894	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	531	GLN	0	-0.019	-0.005	20.785	-0.186	-0.186	0.000	0.000	0.000	0.000
34	A	532	ILE	0	0.035	0.020	20.847	-0.809	-0.809	0.000	0.000	0.000	0.000
35	A	533	ALA	0	0.033	0.020	21.966	-0.314	-0.314	0.000	0.000	0.000	0.000
36	A	534	VAL	0	0.012	-0.002	20.269	-0.200	-0.200	0.000	0.000	0.000	0.000
37	A	535	THR	0	-0.004	0.001	16.752	-0.683	-0.683	0.000	0.000	0.000	0.000
38	A	536	LYS	1	0.845	0.933	18.026	13.562	13.562	0.000	0.000	0.000	0.000
39	A	537	VAL	0	-0.067	-0.041	20.255	-0.161	-0.161	0.000	0.000	0.000	0.000
40	A	538	LEU	0	0.000	0.012	17.659	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	539	GLY	0	0.024	0.012	16.196	-0.429	-0.429	0.000	0.000	0.000	0.000
42	A	540	LYS	1	0.976	0.965	10.375	24.283	24.283	0.000	0.000	0.000	0.000
43	A	541	ASN	0	0.013	0.003	13.685	-1.580	-1.580	0.000	0.000	0.000	0.000
44	A	542	MET	0	-0.028	-0.001	13.262	0.677	0.677	0.000	0.000	0.000	0.000
45	A	543	ASP	-1	-0.803	-0.890	8.207	-31.355	-31.355	0.000	0.000	0.000	0.000
46	A	544	ALA	0	-0.040	-0.006	11.243	-0.982	-0.982	0.000	0.000	0.000	0.000
47	A	545	ILE	0	0.003	0.002	10.105	1.164	1.164	0.000	0.000	0.000	0.000
48	A	546	ILE	0	0.011	0.014	14.174	0.805	0.805	0.000	0.000	0.000	0.000
49	A	547	VAL	0	-0.006	-0.002	16.972	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	548	ASP	-1	-0.851	-0.900	19.481	-11.706	-11.706	0.000	0.000	0.000	0.000
51	A	549	SER	0	0.047	0.005	22.710	0.374	0.374	0.000	0.000	0.000	0.000
52	A	550	GLU	-1	-0.785	-0.885	22.305	-13.207	-13.207	0.000	0.000	0.000	0.000
53	A	551	LYS	1	0.858	0.921	22.410	12.165	12.165	0.000	0.000	0.000	0.000
54	A	552	THR	0	0.001	0.017	19.621	-0.595	-0.595	0.000	0.000	0.000	0.000
55	A	553	GLY	0	0.048	0.022	18.371	-0.931	-0.931	0.000	0.000	0.000	0.000
56	A	554	ARG	1	0.818	0.866	17.883	11.686	11.686	0.000	0.000	0.000	0.000
57	A	555	ASP	-1	-0.828	-0.895	18.846	-14.165	-14.165	0.000	0.000	0.000	0.000
58	A	556	CYS	0	-0.042	-0.017	14.646	-0.814	-0.814	0.000	0.000	0.000	0.000
59	A	557	ILE	0	-0.033	-0.015	14.113	-1.528	-1.528	0.000	0.000	0.000	0.000
60	A	558	GLN	0	-0.080	-0.051	14.668	-0.802	-0.802	0.000	0.000	0.000	0.000
61	A	559	TYR	0	0.060	0.009	10.641	-0.422	-0.422	0.000	0.000	0.000	0.000
62	A	560	ILE	0	-0.011	-0.012	9.414	-1.039	-1.039	0.000	0.000	0.000	0.000
63	A	561	LYS	1	0.915	0.956	11.374	15.640	15.640	0.000	0.000	0.000	0.000
64	A	562	GLU	-1	-0.875	-0.910	13.491	-16.861	-16.861	0.000	0.000	0.000	0.000
65	A	563	GLN	0	-0.042	-0.017	9.618	1.146	1.146	0.000	0.000	0.000	0.000
66	A	564	ARG	1	0.891	0.958	10.279	22.478	22.478	0.000	0.000	0.000	0.000
67	A	565	GLY	0	0.009	0.019	6.902	-2.864	-2.864	0.000	0.000	0.000	0.000
68	A	566	GLU	-1	-0.912	-0.963	1.732	-104.260	-105.551	12.079	-6.195	-4.593	-0.082
69	A	567	PRO	0	0.000	-0.007	6.261	1.244	1.244	0.000	0.000	0.000	0.000
70	A	568	GLU	-1	-0.773	-0.856	7.629	-38.322	-38.322	0.000	0.000	0.000	0.000
71	A	569	THR	0	-0.093	-0.048	10.445	1.893	1.893	0.000	0.000	0.000	0.000
72	A	570	PHE	0	0.057	0.013	12.782	-0.513	-0.513	0.000	0.000	0.000	0.000
73	A	571	LEU	0	-0.032	-0.007	16.575	0.758	0.758	0.000	0.000	0.000	0.000
74	A	572	PRO	0	-0.003	0.018	19.802	-0.110	-0.110	0.000	0.000	0.000	0.000
75	A	573	LEU	0	0.017	-0.015	22.267	0.525	0.525	0.000	0.000	0.000	0.000
76	A	574	ASP	-1	-0.790	-0.892	24.736	-11.535	-11.535	0.000	0.000	0.000	0.000
77	A	575	TYR	0	0.016	0.010	26.047	0.459	0.459	0.000	0.000	0.000	0.000
78	A	576	LEU	0	-0.116	-0.036	22.827	0.119	0.119	0.000	0.000	0.000	0.000
79	A	577	GLU	-1	-0.889	-0.937	26.173	-9.790	-9.790	0.000	0.000	0.000	0.000
80	A	578	VAL	0	-0.048	-0.015	26.737	-0.096	-0.096	0.000	0.000	0.000	0.000
81	A	579	LYS	1	0.880	0.922	29.454	9.823	9.823	0.000	0.000	0.000	0.000
82	A	580	PRO	0	0.027	0.005	31.829	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	581	THR	0	-0.007	-0.001	31.345	0.031	0.031	0.000	0.000	0.000	0.000
84	A	582	ASP	-1	-0.837	-0.917	33.693	-7.946	-7.946	0.000	0.000	0.000	0.000
85	A	583	GLU	-1	-0.847	-0.922	36.638	-7.938	-7.938	0.000	0.000	0.000	0.000
86	A	584	LYS	1	0.914	0.944	37.993	7.786	7.786	0.000	0.000	0.000	0.000
87	A	585	LEU	0	-0.051	-0.033	35.472	0.046	0.046	0.000	0.000	0.000	0.000
88	A	586	ARG	1	0.751	0.843	33.406	8.767	8.767	0.000	0.000	0.000	0.000
89	A	587	GLU	-1	-0.819	-0.890	38.279	-6.944	-6.944	0.000	0.000	0.000	0.000
90	A	588	LEU	0	-0.069	-0.037	38.333	0.157	0.157	0.000	0.000	0.000	0.000
91	A	589	LYS	1	0.862	0.929	39.753	6.959	6.959	0.000	0.000	0.000	0.000
92	A	590	GLY	0	0.018	0.003	39.054	0.116	0.116	0.000	0.000	0.000	0.000
93	A	591	ALA	0	-0.033	-0.003	33.962	-0.168	-0.168	0.000	0.000	0.000	0.000
94	A	592	LYS	1	0.952	0.971	31.978	9.486	9.486	0.000	0.000	0.000	0.000
95	A	593	LEU	0	0.005	0.000	31.399	-0.341	-0.341	0.000	0.000	0.000	0.000
96	A	594	VAL	0	-0.005	-0.003	25.190	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	595	ILE	0	0.025	-0.002	26.416	-0.248	-0.248	0.000	0.000	0.000	0.000
98	A	596	ASP	-1	-0.791	-0.840	27.610	-9.475	-9.475	0.000	0.000	0.000	0.000
99	A	597	VAL	0	-0.023	-0.014	26.248	0.174	0.174	0.000	0.000	0.000	0.000
100	A	598	ILE	0	-0.044	-0.012	22.384	-0.386	-0.386	0.000	0.000	0.000	0.000
101	A	599	ARG	1	0.867	0.939	23.974	12.146	12.146	0.000	0.000	0.000	0.000
102	A	600	TYR	0	-0.022	-0.022	22.775	-0.473	-0.473	0.000	0.000	0.000	0.000
103	A	601	GLU	-1	-0.924	-0.941	22.359	-11.908	-11.908	0.000	0.000	0.000	0.000
104	A	602	PRO	0	0.062	0.020	22.188	-0.495	-0.495	0.000	0.000	0.000	0.000
105	A	603	PRO	0	0.039	-0.001	25.397	-0.251	-0.251	0.000	0.000	0.000	0.000
106	A	604	HIS	0	0.048	0.010	25.500	0.392	0.392	0.000	0.000	0.000	0.000
107	A	605	ILE	0	-0.031	0.009	21.174	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	606	LYS	1	0.953	0.973	24.226	9.414	9.414	0.000	0.000	0.000	0.000
109	A	607	LYS	1	0.864	0.922	26.293	11.005	11.005	0.000	0.000	0.000	0.000
110	A	608	ALA	0	0.075	0.031	20.744	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	609	LEU	0	-0.007	-0.001	21.805	-0.429	-0.429	0.000	0.000	0.000	0.000
112	A	610	GLN	0	-0.018	-0.029	23.966	0.031	0.031	0.000	0.000	0.000	0.000
113	A	611	TYR	0	0.000	0.014	19.608	0.401	0.401	0.000	0.000	0.000	0.000
114	A	612	ALA	0	-0.022	0.000	20.769	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	613	CYS	0	-0.102	-0.039	22.555	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	614	GLY	0	0.039	0.021	25.404	0.257	0.257	0.000	0.000	0.000	0.000
117	A	615	ASN	0	-0.040	-0.025	28.655	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	616	ALA	0	-0.026	0.000	27.472	0.205	0.205	0.000	0.000	0.000	0.000
119	A	617	LEU	0	0.041	0.014	29.438	0.147	0.147	0.000	0.000	0.000	0.000
120	A	618	VAL	0	-0.030	-0.013	28.300	-0.355	-0.355	0.000	0.000	0.000	0.000
121	A	619	CYS	0	-0.009	0.024	30.467	0.298	0.298	0.000	0.000	0.000	0.000
122	A	620	ASP	-1	-0.872	-0.949	31.515	-9.368	-9.368	0.000	0.000	0.000	0.000
123	A	621	ASN	0	0.004	-0.009	32.362	-0.280	-0.280	0.000	0.000	0.000	0.000
124	A	622	VAL	0	0.021	-0.007	30.492	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	623	GLU	-1	-0.910	-0.959	32.916	-8.004	-8.004	0.000	0.000	0.000	0.000
126	A	624	ASP	-1	-0.838	-0.921	36.195	-8.014	-8.014	0.000	0.000	0.000	0.000
127	A	625	ALA	0	-0.066	-0.053	31.631	0.037	0.037	0.000	0.000	0.000	0.000
128	A	626	ARG	1	0.974	0.984	33.767	8.521	8.521	0.000	0.000	0.000	0.000
129	A	627	ARG	1	0.998	1.001	35.133	7.379	7.379	0.000	0.000	0.000	0.000
130	A	628	ILE	0	0.022	0.010	36.141	0.185	0.185	0.000	0.000	0.000	0.000
131	A	629	ALA	0	-0.039	0.010	33.478	-0.062	-0.062	0.000	0.000	0.000	0.000
132	A	630	PHE	0	-0.061	-0.076	32.307	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	631	GLY	0	0.040	0.045	37.566	0.132	0.132	0.000	0.000	0.000	0.000
134	A	632	GLY	0	-0.020	0.005	40.167	0.201	0.201	0.000	0.000	0.000	0.000
135	A	633	HIS	0	0.058	0.023	41.370	-0.142	-0.142	0.000	0.000	0.000	0.000
136	A	634	GLN	0	0.005	0.023	38.696	-0.177	-0.177	0.000	0.000	0.000	0.000
137	A	635	ARG	1	0.934	0.960	34.117	8.864	8.864	0.000	0.000	0.000	0.000
138	A	636	HIS	1	0.835	0.896	33.978	8.479	8.479	0.000	0.000	0.000	0.000
139	A	637	LYS	1	0.908	0.965	23.514	12.761	12.761	0.000	0.000	0.000	0.000
140	A	638	THR	0	0.005	-0.003	30.142	0.145	0.145	0.000	0.000	0.000	0.000
141	A	639	VAL	0	-0.045	-0.017	24.711	-0.255	-0.255	0.000	0.000	0.000	0.000
142	A	640	ALA	0	0.075	0.063	28.117	0.296	0.296	0.000	0.000	0.000	0.000
143	A	641	LEU	0	0.008	-0.011	27.045	-0.523	-0.523	0.000	0.000	0.000	0.000
144	A	642	ASP	-1	-0.852	-0.899	25.938	-11.276	-11.276	0.000	0.000	0.000	0.000
145	A	643	GLY	0	-0.030	-0.026	23.090	-0.476	-0.476	0.000	0.000	0.000	0.000
146	A	644	THR	0	-0.050	-0.049	23.442	-0.376	-0.376	0.000	0.000	0.000	0.000
147	A	645	LEU	0	-0.078	-0.045	23.270	0.191	0.191	0.000	0.000	0.000	0.000
148	A	646	PHE	0	0.037	0.021	26.397	0.012	0.012	0.000	0.000	0.000	0.000
149	A	647	GLN	0	0.028	-0.001	24.426	-0.102	-0.102	0.000	0.000	0.000	0.000
150	A	648	LYS	1	1.000	0.993	29.075	10.291	10.291	0.000	0.000	0.000	0.000
151	A	649	SER	0	0.026	0.009	27.587	0.317	0.317	0.000	0.000	0.000	0.000
152	A	650	GLY	0	0.015	0.020	30.826	0.160	0.160	0.000	0.000	0.000	0.000
153	A	651	VAL	0	-0.013	0.000	24.667	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	652	ILE	0	0.053	0.022	27.392	0.101	0.101	0.000	0.000	0.000	0.000
155	A	653	SER	0	-0.044	-0.013	22.384	-0.601	-0.601	0.000	0.000	0.000	0.000
156	A	654	GLY	0	0.062	0.020	22.991	0.351	0.351	0.000	0.000	0.000	0.000
157	A	655	GLY	0	0.061	0.046	20.740	-0.450	-0.450	0.000	0.000	0.000	0.000
158	A	656	ALA	0	0.043	0.012	20.509	-0.618	-0.618	0.000	0.000	0.000	0.000
159	A	657	SER	0	0.015	0.007	20.247	0.051	0.051	0.000	0.000	0.000	0.000
160	A	658	ASP	-1	-0.833	-0.918	15.737	-17.832	-17.832	0.000	0.000	0.000	0.000
161	A	659	LEU	0	-0.069	-0.043	16.581	-0.909	-0.909	0.000	0.000	0.000	0.000
162	A	660	LYS	1	0.947	0.974	18.503	13.342	13.342	0.000	0.000	0.000	0.000
163	A	661	ALA	0	-0.010	-0.005	15.257	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	662	LYS	1	0.958	0.973	12.858	19.325	19.325	0.000	0.000	0.000	0.000
165	A	663	ALA	0	0.017	0.015	14.892	-0.534	-0.534	0.000	0.000	0.000	0.000
166	A	664	ARG	1	0.945	0.972	14.382	18.722	18.722	0.000	0.000	0.000	0.000
167	A	665	ARG	1	0.905	0.943	9.087	26.758	26.758	0.000	0.000	0.000	0.000
168	A	666	TRP	0	-0.022	-0.027	13.791	0.071	0.071	0.000	0.000	0.000	0.000
169	A	667	ASP	-1	-0.809	-0.899	16.791	-13.776	-13.776	0.000	0.000	0.000	0.000
170	A	668	GLU	-1	-0.899	-0.952	11.375	-22.270	-22.270	0.000	0.000	0.000	0.000
171	A	669	LYS	1	0.885	0.972	13.623	16.161	16.161	0.000	0.000	0.000	0.000
172	A	670	ALA	0	-0.044	-0.030	15.289	0.558	0.558	0.000	0.000	0.000	0.000
173	A	671	VAL	0	0.006	0.009	16.976	0.541	0.541	0.000	0.000	0.000	0.000
174	A	672	ASP	-1	-0.777	-0.882	13.225	-18.861	-18.861	0.000	0.000	0.000	0.000
175	A	673	LYS	1	0.850	0.921	16.801	12.628	12.628	0.000	0.000	0.000	0.000
176	A	674	LEU	0	-0.038	-0.009	20.042	0.564	0.564	0.000	0.000	0.000	0.000
177	A	675	LYS	1	0.843	0.940	12.575	19.088	19.088	0.000	0.000	0.000	0.000

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