FMO DATABASE

FMODB ID: 53KMZ

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	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	-1808211.220729
FMO2-HF: Nuclear repulsion	1738746.329989
FMO2-HF: Total energy	-69464.89074
FMO2-MP2: Total energy	-69665.940514

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.
-1.55	0.237	-0.033	-0.798	-0.956	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 : -0.021 / q_NPA : -0.027

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	0.008	0.011	3.805	-0.288	1.499	-0.033	-0.798	-0.956	0.002
4	B	695	PRO	0	0.026	0.012	6.199	0.354	0.354	0.000	0.000	0.000	0.000
5	B	696	LEU	0	0.012	0.003	9.504	0.066	0.066	0.000	0.000	0.000	0.000
6	B	697	GLU	-1	-0.885	-0.963	6.989	-1.111	-1.111	0.000	0.000	0.000	0.000
7	B	698	VAL	0	0.014	0.014	7.435	0.112	0.112	0.000	0.000	0.000	0.000
8	B	699	LEU	0	0.029	0.023	9.926	0.016	0.016	0.000	0.000	0.000	0.000
9	B	700	ALA	0	0.015	0.026	12.644	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	701	SER	0	-0.063	-0.046	10.634	0.047	0.047	0.000	0.000	0.000	0.000
11	B	702	TRP	0	0.014	-0.001	12.054	-0.029	-0.029	0.000	0.000	0.000	0.000
12	B	703	TYR	0	0.021	0.018	15.165	-0.031	-0.031	0.000	0.000	0.000	0.000
13	B	704	ALA	0	0.018	0.001	15.299	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	705	ALA	0	-0.044	-0.038	15.366	-0.014	-0.014	0.000	0.000	0.000	0.000
15	B	706	ASP	-1	-0.848	-0.911	17.313	0.220	0.220	0.000	0.000	0.000	0.000
16	B	707	LEU	0	-0.036	-0.015	20.372	-0.019	-0.019	0.000	0.000	0.000	0.000
17	B	708	LEU	0	-0.036	-0.019	18.994	-0.016	-0.016	0.000	0.000	0.000	0.000
18	B	709	ASP	-1	-0.888	-0.962	20.798	0.199	0.199	0.000	0.000	0.000	0.000
19	B	710	ALA	0	-0.034	-0.016	22.863	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	711	LEU	0	0.042	0.022	24.499	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	712	LEU	0	-0.040	-0.014	22.345	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	713	MET	0	-0.004	0.029	26.551	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	714	GLU	-1	-0.840	-0.916	28.892	0.047	0.047	0.000	0.000	0.000	0.000
24	B	715	SER	0	-0.068	-0.175	29.327	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	716	LEU	0	-0.070	-0.026	31.214	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	717	SER	0	-0.080	-0.058	33.375	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	718	ARG	1	0.799	0.899	29.605	-0.039	-0.039	0.000	0.000	0.000	0.000
28	B	719	LYS	1	0.906	0.956	34.936	-0.018	-0.018	0.000	0.000	0.000	0.000
29	B	720	VAL	0	-0.025	0.115	28.799	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	721	GLU	-1	-0.907	-0.974	30.348	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	722	ILE	0	-0.003	-0.015	25.891	0.004	0.004	0.000	0.000	0.000	0.000
32	B	723	SER	0	-0.002	0.005	26.252	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	724	GLU	-1	-0.689	-0.847	26.185	0.022	0.022	0.000	0.000	0.000	0.000
34	B	725	ILE	0	-0.043	-0.038	21.651	0.003	0.003	0.000	0.000	0.000	0.000
35	B	726	GLU	-1	-0.977	-0.979	21.549	-0.074	-0.074	0.000	0.000	0.000	0.000
36	B	727	GLU	-1	-0.901	-0.944	21.520	-0.027	-0.027	0.000	0.000	0.000	0.000
37	B	728	ILE	0	0.029	0.026	18.290	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	729	ILE	0	-0.025	-0.030	16.680	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	730	SER	0	-0.081	-0.043	16.231	-0.037	-0.037	0.000	0.000	0.000	0.000
40	B	731	LEU	0	0.061	0.031	16.791	-0.042	-0.042	0.000	0.000	0.000	0.000
41	B	732	CYS	0	-0.133	-0.043	13.310	0.021	0.021	0.000	0.000	0.000	0.000
42	B	733	PRO	0	0.011	-0.005	9.081	-0.079	-0.079	0.000	0.000	0.000	0.000
43	B	734	LYS	1	0.897	0.938	10.631	0.337	0.337	0.000	0.000	0.000	0.000
44	B	735	ASN	0	-0.020	0.002	6.839	0.168	0.168	0.000	0.000	0.000	0.000
45	B	736	SER	0	0.040	0.022	6.643	-0.027	-0.027	0.000	0.000	0.000	0.000
46	B	737	SER	0	-0.026	-0.027	8.437	-0.067	-0.067	0.000	0.000	0.000	0.000
47	B	738	ILE	0	0.098	0.033	10.725	-0.074	-0.074	0.000	0.000	0.000	0.000
48	B	739	ILE	0	0.032	0.042	11.604	-0.033	-0.033	0.000	0.000	0.000	0.000
49	B	740	ARG	1	0.935	0.960	11.184	-0.068	-0.068	0.000	0.000	0.000	0.000
50	B	741	HIS	0	-0.071	-0.026	14.435	0.027	0.027	0.000	0.000	0.000	0.000
51	B	742	ALA	0	0.089	0.044	16.666	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	743	LEU	0	-0.047	-0.018	16.470	-0.013	-0.013	0.000	0.000	0.000	0.000
53	B	744	LEU	0	-0.018	-0.032	18.455	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	745	ALA	0	0.037	0.021	21.073	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	746	LYS	1	0.841	0.917	22.333	0.044	0.044	0.000	0.000	0.000	0.000
56	B	747	LEU	0	-0.020	-0.010	23.677	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	748	VAL	0	-0.022	-0.016	25.511	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	749	LEU	0	-0.017	-0.007	25.624	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	750	PHE	0	0.024	0.051	25.892	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	751	PRO	0	-0.010	-0.005	29.737	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	752	GLU	-1	-0.874	-0.941	32.246	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	753	ASN	0	0.025	0.020	27.955	-0.008	-0.008	0.000	0.000	0.000	0.000
63	B	754	THR	0	0.046	0.075	28.378	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	755	ALA	0	0.003	0.009	27.965	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	756	ASP	-1	-0.906	-0.954	27.718	-0.062	-0.062	0.000	0.000	0.000	0.000
66	B	757	SER	0	-0.043	-0.093	24.409	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	758	LEU	0	-0.049	-0.037	23.266	0.000	0.000	0.000	0.000	0.000	0.000
68	B	759	ASN	0	0.015	0.009	23.519	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	760	GLU	-1	-0.788	-0.892	19.701	-0.090	-0.090	0.000	0.000	0.000	0.000
70	B	761	VAL	0	-0.008	0.010	18.770	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	762	LEU	0	-0.013	-0.012	18.647	0.003	0.003	0.000	0.000	0.000	0.000
72	B	763	ALA	0	0.015	0.027	18.778	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	764	ALA	0	0.041	0.010	14.260	-0.035	-0.035	0.000	0.000	0.000	0.000
74	B	765	TYR	0	-0.035	-0.030	13.945	0.000	0.000	0.000	0.000	0.000	0.000
75	B	766	LYS	1	0.923	0.946	15.608	0.073	0.073	0.000	0.000	0.000	0.000
76	B	767	ASN	0	0.057	0.038	12.188	-0.033	-0.033	0.000	0.000	0.000	0.000
77	B	768	THR	0	-0.080	-0.030	10.303	-0.026	-0.026	0.000	0.000	0.000	0.000
78	B	769	LEU	0	-0.053	-0.047	11.488	0.011	0.011	0.000	0.000	0.000	0.000
79	B	770	ASP	-1	-0.920	-0.935	13.761	-0.339	-0.339	0.000	0.000	0.000	0.000
80	B	771	LEU	0	0.041	0.001	8.277	-0.033	-0.033	0.000	0.000	0.000	0.000
81	B	772	CYS	0	-0.118	-0.042	10.403	0.016	0.016	0.000	0.000	0.000	0.000
82	B	773	SER	0	-0.057	-0.022	11.704	0.058	0.058	0.000	0.000	0.000	0.000
83	B	774	GLN	0	-0.037	0.003	10.522	0.030	0.030	0.000	0.000	0.000	0.000
84	B	782	VAL	0	0.012	-0.010	13.481	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	783	LEU	0	0.012	0.018	13.769	0.043	0.043	0.000	0.000	0.000	0.000
86	B	784	LYS	1	0.972	0.976	13.504	-0.332	-0.332	0.000	0.000	0.000	0.000
87	B	785	ILE	0	-0.026	-0.008	15.178	0.052	0.052	0.000	0.000	0.000	0.000
88	B	786	ASN	0	0.024	0.014	17.655	-0.024	-0.024	0.000	0.000	0.000	0.000
89	B	787	LEU	0	0.122	0.060	19.784	-0.019	-0.019	0.000	0.000	0.000	0.000
90	B	788	SER	0	0.104	0.052	21.937	-0.014	-0.014	0.000	0.000	0.000	0.000
91	B	789	LYS	1	0.929	0.962	14.087	-0.430	-0.430	0.000	0.000	0.000	0.000
92	B	790	LEU	0	0.013	0.012	20.266	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	791	PHE	0	0.050	0.025	22.611	-0.016	-0.016	0.000	0.000	0.000	0.000
94	B	792	THR	0	0.016	0.033	21.429	-0.013	-0.013	0.000	0.000	0.000	0.000
95	B	793	LEU	0	-0.027	-0.022	18.475	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	794	HIS	0	-0.053	-0.009	22.866	-0.015	-0.015	0.000	0.000	0.000	0.000
97	B	795	SER	0	0.026	-0.036	26.274	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	796	CYS	0	-0.044	-0.008	23.473	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	797	LEU	0	0.010	0.015	25.737	-0.011	-0.011	0.000	0.000	0.000	0.000
100	B	798	SER	0	0.037	0.003	27.275	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	799	LEU	0	-0.026	-0.019	29.497	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	800	ALA	0	-0.010	-0.005	27.809	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	801	LEU	0	0.007	-0.001	29.923	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	802	GLN	0	0.008	0.000	32.384	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	803	ARG	1	0.802	0.902	30.113	-0.020	-0.020	0.000	0.000	0.000	0.000
106	B	804	LEU	0	-0.019	0.008	31.551	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	805	GLY	0	-0.006	0.006	35.086	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	806	TYR	0	-0.029	-0.004	32.822	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	807	GLY	0	0.028	0.004	37.824	0.001	0.001	0.000	0.000	0.000	0.000
110	B	808	ASP	-1	-0.906	-0.929	38.531	0.008	0.008	0.000	0.000	0.000	0.000
111	B	809	VAL	0	0.002	-0.018	34.270	0.003	0.003	0.000	0.000	0.000	0.000
112	B	810	SER	0	-0.012	-0.024	34.278	0.001	0.001	0.000	0.000	0.000	0.000
113	B	811	LYS	1	0.957	0.971	34.900	-0.010	-0.010	0.000	0.000	0.000	0.000
114	B	812	ARG	1	0.871	0.946	36.734	-0.023	-0.023	0.000	0.000	0.000	0.000
115	B	813	MET	0	-0.021	-0.004	30.028	0.003	0.003	0.000	0.000	0.000	0.000
116	B	814	TYR	0	0.063	0.006	32.547	0.007	0.007	0.000	0.000	0.000	0.000
117	B	815	GLN	0	-0.120	-0.090	33.931	0.003	0.003	0.000	0.000	0.000	0.000
118	B	816	GLU	-1	-0.902	-0.925	32.849	0.041	0.041	0.000	0.000	0.000	0.000
119	B	817	ILE	0	-0.080	-0.007	29.180	0.006	0.006	0.000	0.000	0.000	0.000
120	B	818	PHE	0	-0.012	-0.005	27.938	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	819	VAL	0	-0.046	-0.026	28.791	0.008	0.008	0.000	0.000	0.000	0.000
122	B	820	PRO	0	-0.028	-0.024	26.336	0.000	0.000	0.000	0.000	0.000	0.000
123	B	821	ASP	-1	-0.844	-0.902	28.904	0.132	0.132	0.000	0.000	0.000	0.000
124	B	822	SER	0	-0.153	-0.135	30.464	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	823	ASP	-1	-0.826	-0.872	26.187	0.174	0.174	0.000	0.000	0.000	0.000
126	B	824	ALA	0	-0.047	-0.032	24.463	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	825	ASP	-1	-0.953	-0.964	21.399	0.273	0.273	0.000	0.000	0.000	0.000
128	B	826	ILE	0	-0.034	-0.009	23.341	-0.020	-0.020	0.000	0.000	0.000	0.000
129	B	827	THR	0	0.018	0.011	19.786	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	828	PRO	0	0.106	0.032	22.880	-0.018	-0.018	0.000	0.000	0.000	0.000
131	B	829	LEU	0	0.027	0.030	19.561	-0.015	-0.015	0.000	0.000	0.000	0.000
132	B	830	SER	0	-0.035	-0.020	22.993	-0.016	-0.016	0.000	0.000	0.000	0.000
133	B	831	PHE	0	0.052	0.027	24.444	-0.014	-0.014	0.000	0.000	0.000	0.000
134	B	832	ILE	0	0.028	0.028	26.478	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	833	ILE	0	-0.024	-0.007	23.451	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	834	SER	0	-0.010	-0.029	27.669	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	835	TRP	0	-0.011	0.002	30.069	-0.007	-0.007	0.000	0.000	0.000	0.000
138	B	836	THR	0	0.000	-0.027	30.244	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	837	ALA	0	0.006	-0.002	30.636	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	838	LEU	0	0.019	0.008	32.694	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	839	ASN	0	-0.014	-0.014	35.437	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	840	THR	0	-0.102	-0.051	34.625	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	841	PHE	0	0.033	0.002	33.355	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	842	ALA	0	0.009	0.024	38.037	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	843	PRO	0	-0.026	-0.009	40.433	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	844	ILE	0	-0.041	-0.023	39.365	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	845	CYS	0	-0.063	-0.051	38.916	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	846	THR	0	-0.032	0.007	41.638	0.000	0.000	0.000	0.000	0.000	0.000
149	B	847	SER	0	0.020	0.016	44.248	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	848	PRO	0	-0.051	-0.020	44.454	0.000	0.000	0.000	0.000	0.000	0.000
151	B	849	LYS	1	0.914	0.958	45.227	-0.030	-0.030	0.000	0.000	0.000	0.000
152	B	850	GLU	-1	-0.912	-0.973	45.389	0.029	0.029	0.000	0.000	0.000	0.000
153	B	851	ASN	0	-0.027	0.008	39.073	0.004	0.004	0.000	0.000	0.000	0.000
154	B	852	ASP	-1	-0.783	-0.887	39.863	0.033	0.033	0.000	0.000	0.000	0.000
155	B	853	VAL	0	0.026	0.013	34.174	0.002	0.002	0.000	0.000	0.000	0.000
156	B	854	VAL	0	-0.008	-0.001	37.000	0.004	0.004	0.000	0.000	0.000	0.000
157	B	855	GLU	-1	-0.911	-0.960	38.529	0.056	0.056	0.000	0.000	0.000	0.000
158	B	856	LYS	1	0.985	0.984	35.129	-0.060	-0.060	0.000	0.000	0.000	0.000
159	B	857	MET	0	-0.002	-0.001	31.078	0.008	0.008	0.000	0.000	0.000	0.000
160	B	858	ALA	0	0.012	-0.005	34.365	0.004	0.004	0.000	0.000	0.000	0.000
161	B	859	MET	0	-0.067	-0.040	36.684	0.003	0.003	0.000	0.000	0.000	0.000
162	B	860	TYR	0	0.074	0.045	26.191	0.006	0.006	0.000	0.000	0.000	0.000
163	B	861	VAL	0	0.026	0.004	31.898	0.006	0.006	0.000	0.000	0.000	0.000
164	B	862	ARG	1	0.909	0.972	33.315	-0.083	-0.083	0.000	0.000	0.000	0.000
165	B	863	THR	0	-0.069	-0.047	32.231	0.003	0.003	0.000	0.000	0.000	0.000
166	B	864	ALA	0	0.055	0.046	29.849	0.008	0.008	0.000	0.000	0.000	0.000
167	B	865	ILE	0	0.010	-0.001	30.702	0.006	0.006	0.000	0.000	0.000	0.000
168	B	866	GLY	0	-0.015	-0.002	32.768	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	867	THR	0	-0.030	-0.025	29.262	0.003	0.003	0.000	0.000	0.000	0.000
170	B	868	LEU	0	0.068	0.027	26.005	0.004	0.004	0.000	0.000	0.000	0.000
171	B	869	LYS	1	0.995	0.994	29.833	-0.073	-0.073	0.000	0.000	0.000	0.000
172	B	870	ILE	0	-0.070	-0.021	32.146	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	871	GLN	0	-0.020	-0.029	26.059	0.005	0.005	0.000	0.000	0.000	0.000
174	B	872	ASP	-1	-0.933	-0.951	29.876	0.109	0.109	0.000	0.000	0.000	0.000
175	B	873	LEU	0	-0.012	0.005	31.077	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	874	LYS	1	0.809	0.907	31.733	-0.118	-0.118	0.000	0.000	0.000	0.000
177	B	875	LEU	0	0.012	0.023	28.074	0.000	0.000	0.000	0.000	0.000	0.000

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