FMO DATABASE

FMODB ID: VR1M1

Calculation Name: 5GPD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GPD

Chain ID: B

ChEMBL ID:

UniProt ID: Q9UUD1

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	OptAll
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	-1807912.779656
FMO2-HF: Nuclear repulsion	1738445.198886
FMO2-HF: Total energy	-69467.580771
FMO2-MP2: Total energy	-69668.261089

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:692:VAL)

Summations of interaction energy for fragment #1(B:692:VAL)

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.
-1.584	-0.08	-0.019	-0.685	-0.801	0.002

Interaction energy analysis for fragmet #1(B:692:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.029

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	694	SER	0	-0.023	-0.037	3.883	-0.039	1.465	-0.019	-0.685	-0.801	0.002
4	B	695	PRO	0	0.027	-0.009	6.158	0.254	0.254	0.000	0.000	0.000	0.000
5	B	696	LEU	0	0.015	0.009	9.390	0.075	0.075	0.000	0.000	0.000	0.000
6	B	697	GLU	-1	-0.808	-0.880	6.547	-1.325	-1.325	0.000	0.000	0.000	0.000
7	B	698	VAL	0	-0.010	0.008	7.044	0.142	0.142	0.000	0.000	0.000	0.000
8	B	699	LEU	0	0.020	0.024	9.610	0.018	0.018	0.000	0.000	0.000	0.000
9	B	700	ALA	0	0.014	0.012	12.863	0.002	0.002	0.000	0.000	0.000	0.000
10	B	701	SER	0	-0.071	-0.062	10.661	0.062	0.062	0.000	0.000	0.000	0.000
11	B	702	TRP	0	0.000	-0.006	11.502	-0.030	-0.030	0.000	0.000	0.000	0.000
12	B	703	TYR	0	0.057	0.037	15.214	-0.018	-0.018	0.000	0.000	0.000	0.000
13	B	704	ALA	0	0.018	0.002	15.427	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	705	ALA	0	-0.024	-0.022	15.380	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	706	ASP	-1	-0.894	-0.941	17.365	0.206	0.206	0.000	0.000	0.000	0.000
16	B	707	LEU	0	-0.020	-0.010	20.508	-0.017	-0.017	0.000	0.000	0.000	0.000
17	B	708	LEU	0	-0.047	-0.020	18.815	-0.015	-0.015	0.000	0.000	0.000	0.000
18	B	709	ASP	-1	-0.859	-0.966	20.754	0.201	0.201	0.000	0.000	0.000	0.000
19	B	710	ALA	0	-0.022	-0.007	22.714	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	711	LEU	0	0.036	0.023	24.618	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	712	LEU	0	-0.044	-0.022	22.344	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	713	MET	0	0.004	0.012	26.479	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	714	GLU	-1	-0.850	-0.911	29.007	0.049	0.049	0.000	0.000	0.000	0.000
24	B	715	SER	0	-0.061	-0.052	29.389	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	716	LEU	0	-0.041	-0.008	31.314	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	717	SER	0	-0.113	-0.075	33.565	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	718	ARG	1	0.756	0.864	30.432	-0.042	-0.042	0.000	0.000	0.000	0.000
28	B	719	LYS	1	0.938	0.967	34.376	-0.019	-0.019	0.000	0.000	0.000	0.000
29	B	720	VAL	0	0.018	0.018	28.595	0.001	0.001	0.000	0.000	0.000	0.000
30	B	721	GLU	-1	-0.919	-0.935	30.066	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	722	ILE	0	-0.001	-0.021	26.182	0.004	0.004	0.000	0.000	0.000	0.000
32	B	723	SER	0	0.012	-0.007	26.052	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	724	GLU	-1	-0.702	-0.847	26.193	0.026	0.026	0.000	0.000	0.000	0.000
34	B	725	ILE	0	-0.013	-0.015	21.424	0.005	0.005	0.000	0.000	0.000	0.000
35	B	726	GLU	-1	-0.962	-0.969	21.454	-0.061	-0.061	0.000	0.000	0.000	0.000
36	B	727	GLU	-1	-0.912	-0.936	21.497	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	728	ILE	0	0.027	0.021	18.436	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	729	ILE	0	-0.009	-0.012	16.863	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	730	SER	0	-0.070	-0.054	16.546	-0.039	-0.039	0.000	0.000	0.000	0.000
40	B	731	LEU	0	0.030	0.025	17.219	-0.039	-0.039	0.000	0.000	0.000	0.000
41	B	732	CYS	0	-0.076	-0.027	13.214	0.014	0.014	0.000	0.000	0.000	0.000
42	B	733	PRO	0	0.018	0.015	8.718	-0.077	-0.077	0.000	0.000	0.000	0.000
43	B	734	LYS	1	0.841	0.898	10.411	0.286	0.286	0.000	0.000	0.000	0.000
44	B	735	ASN	0	-0.008	0.010	6.082	0.163	0.163	0.000	0.000	0.000	0.000
45	B	736	SER	0	0.013	0.003	6.360	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	737	SER	0	0.007	-0.015	8.238	-0.075	-0.075	0.000	0.000	0.000	0.000
47	B	738	ILE	0	0.053	0.039	10.638	-0.079	-0.079	0.000	0.000	0.000	0.000
48	B	739	ILE	0	0.032	0.035	11.870	-0.034	-0.034	0.000	0.000	0.000	0.000
49	B	740	ARG	1	0.932	0.949	10.290	-0.140	-0.140	0.000	0.000	0.000	0.000
50	B	741	HIS	0	-0.065	-0.037	14.133	0.010	0.010	0.000	0.000	0.000	0.000
51	B	742	ALA	0	0.089	0.043	16.912	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	743	LEU	0	-0.022	-0.008	16.620	-0.013	-0.013	0.000	0.000	0.000	0.000
53	B	744	LEU	0	-0.039	-0.028	18.394	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	745	ALA	0	0.036	0.019	21.119	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	746	LYS	1	0.812	0.903	22.516	0.028	0.028	0.000	0.000	0.000	0.000
56	B	747	LEU	0	-0.017	0.002	23.796	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	748	VAL	0	0.007	-0.015	25.632	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	749	LEU	0	-0.021	-0.001	25.719	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	750	PHE	0	-0.006	0.008	26.082	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	751	PRO	0	-0.023	-0.011	30.160	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	752	GLU	-1	-0.861	-0.927	32.528	0.000	0.000	0.000	0.000	0.000	0.000
62	B	753	ASN	0	-0.001	0.002	27.178	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	754	THR	0	-0.001	0.002	28.191	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	755	ALA	0	0.001	0.006	28.083	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	756	ASP	-1	-0.864	-0.933	27.599	-0.042	-0.042	0.000	0.000	0.000	0.000
66	B	757	SER	0	0.008	-0.037	23.958	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	758	LEU	0	0.010	-0.002	23.084	0.001	0.001	0.000	0.000	0.000	0.000
68	B	759	ASN	0	-0.049	-0.011	23.140	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	760	GLU	-1	-0.807	-0.884	20.075	-0.063	-0.063	0.000	0.000	0.000	0.000
70	B	761	VAL	0	0.009	0.007	18.654	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	762	LEU	0	-0.013	-0.014	18.303	0.001	0.001	0.000	0.000	0.000	0.000
72	B	763	ALA	0	0.002	0.010	18.583	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	764	ALA	0	0.023	0.012	14.444	-0.033	-0.033	0.000	0.000	0.000	0.000
74	B	765	TYR	0	-0.018	-0.023	13.657	0.004	0.004	0.000	0.000	0.000	0.000
75	B	766	LYS	1	0.932	0.957	15.036	0.052	0.052	0.000	0.000	0.000	0.000
76	B	767	ASN	0	0.045	0.028	10.737	-0.034	-0.034	0.000	0.000	0.000	0.000
77	B	768	THR	0	-0.051	-0.017	9.724	-0.022	-0.022	0.000	0.000	0.000	0.000
78	B	769	LEU	0	-0.052	-0.036	11.139	0.014	0.014	0.000	0.000	0.000	0.000
79	B	770	ASP	-1	-0.879	-0.907	13.903	-0.329	-0.329	0.000	0.000	0.000	0.000
80	B	771	LEU	0	0.085	0.025	8.441	-0.024	-0.024	0.000	0.000	0.000	0.000
81	B	772	CYS	0	-0.147	-0.059	9.936	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	773	SER	0	-0.098	-0.042	11.333	0.069	0.069	0.000	0.000	0.000	0.000
83	B	774	GLN	0	-0.064	-0.033	10.488	0.019	0.019	0.000	0.000	0.000	0.000
84	B	782	VAL	0	0.046	0.027	13.345	-0.009	-0.009	0.000	0.000	0.000	0.000
85	B	783	LEU	0	-0.013	-0.022	13.861	0.053	0.053	0.000	0.000	0.000	0.000
86	B	784	LYS	1	0.940	0.965	12.841	-0.330	-0.330	0.000	0.000	0.000	0.000
87	B	785	ILE	0	-0.022	-0.009	15.007	0.047	0.047	0.000	0.000	0.000	0.000
88	B	786	ASN	0	-0.012	-0.004	17.643	-0.040	-0.040	0.000	0.000	0.000	0.000
89	B	787	LEU	0	0.090	0.041	19.816	-0.014	-0.014	0.000	0.000	0.000	0.000
90	B	788	SER	0	0.038	-0.011	20.980	-0.017	-0.017	0.000	0.000	0.000	0.000
91	B	789	LYS	1	0.947	0.983	14.207	-0.465	-0.465	0.000	0.000	0.000	0.000
92	B	790	LEU	0	-0.002	0.005	20.073	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	791	PHE	0	0.063	0.028	22.292	-0.017	-0.017	0.000	0.000	0.000	0.000
94	B	792	THR	0	-0.001	0.000	21.501	-0.013	-0.013	0.000	0.000	0.000	0.000
95	B	793	LEU	0	-0.027	-0.019	18.257	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	794	HIS	0	-0.043	-0.015	22.646	-0.017	-0.017	0.000	0.000	0.000	0.000
97	B	795	SER	0	0.012	-0.008	26.101	-0.011	-0.011	0.000	0.000	0.000	0.000
98	B	796	CYS	0	-0.036	-0.004	24.275	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	797	LEU	0	0.015	0.005	25.500	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	798	SER	0	0.024	-0.005	27.164	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	799	LEU	0	-0.003	-0.007	29.506	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	800	ALA	0	0.014	0.007	27.825	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	801	LEU	0	-0.011	-0.014	29.954	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	802	GLN	0	-0.043	-0.022	32.338	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	803	ARG	1	0.834	0.924	30.114	-0.029	-0.029	0.000	0.000	0.000	0.000
106	B	804	LEU	0	-0.015	0.001	30.420	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	805	GLY	0	0.013	0.019	34.719	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	806	TYR	0	-0.042	-0.023	33.010	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	807	GLY	0	0.025	0.006	37.372	0.001	0.001	0.000	0.000	0.000	0.000
110	B	808	ASP	-1	-0.840	-0.924	38.549	0.016	0.016	0.000	0.000	0.000	0.000
111	B	809	VAL	0	0.013	0.015	33.971	0.003	0.003	0.000	0.000	0.000	0.000
112	B	810	SER	0	0.011	-0.005	34.043	0.003	0.003	0.000	0.000	0.000	0.000
113	B	811	LYS	1	0.859	0.929	34.846	-0.012	-0.012	0.000	0.000	0.000	0.000
114	B	812	ARG	1	0.827	0.890	36.101	-0.029	-0.029	0.000	0.000	0.000	0.000
115	B	813	MET	0	-0.017	0.009	29.634	0.003	0.003	0.000	0.000	0.000	0.000
116	B	814	TYR	0	0.054	0.002	32.702	0.007	0.007	0.000	0.000	0.000	0.000
117	B	815	GLN	0	-0.091	-0.065	33.882	0.003	0.003	0.000	0.000	0.000	0.000
118	B	816	GLU	-1	-0.846	-0.891	32.473	0.044	0.044	0.000	0.000	0.000	0.000
119	B	817	ILE	0	-0.073	-0.012	29.312	0.006	0.006	0.000	0.000	0.000	0.000
120	B	818	PHE	0	0.011	0.003	27.943	0.000	0.000	0.000	0.000	0.000	0.000
121	B	819	VAL	0	-0.022	-0.018	28.618	0.008	0.008	0.000	0.000	0.000	0.000
122	B	820	PRO	0	-0.044	-0.025	26.260	0.000	0.000	0.000	0.000	0.000	0.000
123	B	821	ASP	-1	-0.810	-0.904	28.980	0.133	0.133	0.000	0.000	0.000	0.000
124	B	822	SER	0	-0.117	-0.075	30.404	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	823	ASP	-1	-0.883	-0.917	26.133	0.193	0.193	0.000	0.000	0.000	0.000
126	B	824	ALA	0	-0.027	-0.032	24.910	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	825	ASP	-1	-0.869	-0.878	20.971	0.301	0.301	0.000	0.000	0.000	0.000
128	B	826	ILE	0	-0.061	-0.027	23.358	-0.013	-0.013	0.000	0.000	0.000	0.000
129	B	827	THR	0	0.040	0.021	19.750	0.009	0.009	0.000	0.000	0.000	0.000
130	B	828	PRO	0	0.039	0.023	22.536	-0.018	-0.018	0.000	0.000	0.000	0.000
131	B	829	LEU	0	0.025	0.026	19.511	-0.014	-0.014	0.000	0.000	0.000	0.000
132	B	830	SER	0	0.016	0.001	22.908	-0.017	-0.017	0.000	0.000	0.000	0.000
133	B	831	PHE	0	0.034	0.027	24.465	-0.014	-0.014	0.000	0.000	0.000	0.000
134	B	832	ILE	0	0.032	0.030	26.690	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	833	ILE	0	-0.005	0.012	23.171	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	834	SER	0	-0.018	-0.024	27.405	-0.010	-0.010	0.000	0.000	0.000	0.000
137	B	835	TRP	0	0.050	0.016	29.693	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	836	THR	0	-0.027	-0.032	29.971	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	837	ALA	0	0.038	0.018	30.483	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	838	LEU	0	-0.029	-0.012	32.505	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	839	ASN	0	-0.044	-0.041	35.379	-0.008	-0.008	0.000	0.000	0.000	0.000
142	B	840	THR	0	-0.024	-0.014	34.715	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	841	PHE	0	-0.010	-0.017	33.250	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	842	ALA	0	0.016	0.032	38.158	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	843	PRO	0	-0.045	-0.007	40.432	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	844	ILE	0	-0.033	-0.020	39.447	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	845	CYS	0	-0.039	-0.031	37.831	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	846	THR	0	-0.036	-0.017	41.517	0.000	0.000	0.000	0.000	0.000	0.000
149	B	847	SER	0	-0.044	0.002	44.268	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	848	PRO	0	0.013	-0.014	43.728	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	849	LYS	1	0.865	0.940	44.904	-0.033	-0.033	0.000	0.000	0.000	0.000
152	B	850	GLU	-1	-0.883	-0.940	45.462	0.030	0.030	0.000	0.000	0.000	0.000
153	B	851	ASN	0	-0.031	-0.009	38.911	0.004	0.004	0.000	0.000	0.000	0.000
154	B	852	ASP	-1	-0.773	-0.886	39.618	0.040	0.040	0.000	0.000	0.000	0.000
155	B	853	VAL	0	0.005	0.000	33.786	0.002	0.002	0.000	0.000	0.000	0.000
156	B	854	VAL	0	-0.019	-0.009	36.900	0.005	0.005	0.000	0.000	0.000	0.000
157	B	855	GLU	-1	-0.844	-0.906	38.335	0.059	0.059	0.000	0.000	0.000	0.000
158	B	856	LYS	1	0.874	0.912	35.586	-0.057	-0.057	0.000	0.000	0.000	0.000
159	B	857	MET	0	0.011	0.018	30.494	0.009	0.009	0.000	0.000	0.000	0.000
160	B	858	ALA	0	0.012	0.000	34.390	0.004	0.004	0.000	0.000	0.000	0.000
161	B	859	MET	0	-0.079	-0.040	36.548	0.004	0.004	0.000	0.000	0.000	0.000
162	B	860	TYR	0	0.077	0.048	26.472	0.006	0.006	0.000	0.000	0.000	0.000
163	B	861	VAL	0	0.022	0.006	31.665	0.006	0.006	0.000	0.000	0.000	0.000
164	B	862	ARG	1	0.909	0.970	33.130	-0.082	-0.082	0.000	0.000	0.000	0.000
165	B	863	THR	0	-0.007	-0.021	31.854	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	864	ALA	0	0.006	0.033	29.238	0.007	0.007	0.000	0.000	0.000	0.000
167	B	865	ILE	0	0.023	0.007	30.445	0.005	0.005	0.000	0.000	0.000	0.000
168	B	866	GLY	0	-0.023	0.001	32.631	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	867	THR	0	-0.007	-0.035	29.234	0.003	0.003	0.000	0.000	0.000	0.000
170	B	868	LEU	0	0.024	0.024	25.867	0.006	0.006	0.000	0.000	0.000	0.000
171	B	869	LYS	1	0.993	0.994	29.551	-0.074	-0.074	0.000	0.000	0.000	0.000
172	B	870	ILE	0	-0.047	-0.019	32.215	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	871	GLN	0	-0.026	-0.020	26.174	0.011	0.011	0.000	0.000	0.000	0.000
174	B	872	ASP	-1	-0.880	-0.927	30.310	0.101	0.101	0.000	0.000	0.000	0.000
175	B	873	LEU	0	0.002	0.007	31.168	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	874	LYS	1	0.739	0.846	31.386	-0.111	-0.111	0.000	0.000	0.000	0.000
177	B	875	LEU	0	-0.012	0.017	27.840	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:692:VAL)