FMO DATABASE

FMODB ID: YYK32

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	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	-1807939.996072
FMO2-HF: Nuclear repulsion	1738473.32537
FMO2-HF: Total energy	-69466.670703
FMO2-MP2: Total energy	-69667.570488

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.
-1.657	0.181	-0.033	-0.838	-0.968	0.001

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 : -0.033 / q_NPA : -0.034

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	-0.043	-0.038	3.805	-0.373	1.465	-0.033	-0.838	-0.968	0.001
4	B	695	PRO	0	0.037	0.017	6.161	0.330	0.330	0.000	0.000	0.000	0.000
5	B	696	LEU	0	0.010	0.007	9.500	0.068	0.068	0.000	0.000	0.000	0.000
6	B	697	GLU	-1	-0.829	-0.915	7.075	-1.032	-1.032	0.000	0.000	0.000	0.000
7	B	698	VAL	0	0.012	0.012	7.322	0.112	0.112	0.000	0.000	0.000	0.000
8	B	699	LEU	0	0.032	0.027	9.895	0.011	0.011	0.000	0.000	0.000	0.000
9	B	700	ALA	0	0.013	0.021	12.743	-0.010	-0.010	0.000	0.000	0.000	0.000
10	B	701	SER	0	-0.064	-0.045	10.723	0.049	0.049	0.000	0.000	0.000	0.000
11	B	702	TRP	0	0.013	-0.005	11.731	-0.038	-0.038	0.000	0.000	0.000	0.000
12	B	703	TYR	0	0.043	0.028	15.222	-0.025	-0.025	0.000	0.000	0.000	0.000
13	B	704	ALA	0	0.016	0.002	15.379	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	705	ALA	0	-0.042	-0.038	15.413	-0.015	-0.015	0.000	0.000	0.000	0.000
15	B	706	ASP	-1	-0.875	-0.924	17.380	0.223	0.223	0.000	0.000	0.000	0.000
16	B	707	LEU	0	-0.022	-0.009	20.500	-0.019	-0.019	0.000	0.000	0.000	0.000
17	B	708	LEU	0	-0.044	-0.025	18.907	-0.016	-0.016	0.000	0.000	0.000	0.000
18	B	709	ASP	-1	-0.874	-0.962	21.016	0.196	0.196	0.000	0.000	0.000	0.000
19	B	710	ALA	0	-0.031	-0.011	22.927	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	711	LEU	0	0.029	0.015	24.656	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	712	LEU	0	-0.042	-0.015	22.387	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	713	MET	0	0.012	0.017	26.611	-0.007	-0.007	0.000	0.000	0.000	0.000
23	B	714	GLU	-1	-0.846	-0.916	28.955	0.053	0.053	0.000	0.000	0.000	0.000
24	B	715	SER	0	-0.100	-0.076	29.388	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	716	LEU	0	-0.041	-0.006	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	717	SER	0	-0.090	-0.063	33.433	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	718	ARG	1	0.774	0.880	30.042	-0.048	-0.048	0.000	0.000	0.000	0.000
28	B	719	LYS	1	0.925	0.966	34.995	-0.022	-0.022	0.000	0.000	0.000	0.000
29	B	720	VAL	0	0.007	0.019	28.785	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	721	GLU	-1	-0.896	-0.926	30.359	0.003	0.003	0.000	0.000	0.000	0.000
31	B	722	ILE	0	0.017	-0.009	25.882	0.005	0.005	0.000	0.000	0.000	0.000
32	B	723	SER	0	-0.020	-0.014	26.305	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	724	GLU	-1	-0.711	-0.859	26.421	0.033	0.033	0.000	0.000	0.000	0.000
34	B	725	ILE	0	-0.034	-0.033	21.645	0.005	0.005	0.000	0.000	0.000	0.000
35	B	726	GLU	-1	-0.982	-0.974	21.604	-0.053	-0.053	0.000	0.000	0.000	0.000
36	B	727	GLU	-1	-0.906	-0.940	21.573	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	728	ILE	0	0.053	0.030	18.550	0.002	0.002	0.000	0.000	0.000	0.000
38	B	729	ILE	0	-0.007	-0.009	16.696	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	730	SER	0	-0.076	-0.061	16.283	-0.031	-0.031	0.000	0.000	0.000	0.000
40	B	731	LEU	0	0.075	0.048	16.844	-0.037	-0.037	0.000	0.000	0.000	0.000
41	B	732	CYS	0	-0.131	-0.045	13.339	0.028	0.028	0.000	0.000	0.000	0.000
42	B	733	PRO	0	0.011	-0.006	9.216	-0.074	-0.074	0.000	0.000	0.000	0.000
43	B	734	LYS	1	0.856	0.903	10.772	0.256	0.256	0.000	0.000	0.000	0.000
44	B	735	ASN	0	-0.022	0.000	6.515	0.096	0.096	0.000	0.000	0.000	0.000
45	B	736	SER	0	0.037	0.024	6.680	0.004	0.004	0.000	0.000	0.000	0.000
46	B	737	SER	0	0.013	-0.008	8.485	-0.073	-0.073	0.000	0.000	0.000	0.000
47	B	738	ILE	0	0.069	0.035	10.765	-0.076	-0.076	0.000	0.000	0.000	0.000
48	B	739	ILE	0	0.029	0.041	11.933	-0.040	-0.040	0.000	0.000	0.000	0.000
49	B	740	ARG	1	0.952	0.965	10.655	-0.111	-0.111	0.000	0.000	0.000	0.000
50	B	741	HIS	0	-0.081	-0.041	14.402	0.006	0.006	0.000	0.000	0.000	0.000
51	B	742	ALA	0	0.083	0.039	16.717	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	743	LEU	0	-0.037	-0.014	16.743	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	744	LEU	0	-0.024	-0.032	18.647	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	745	ALA	0	0.029	0.015	21.120	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	746	LYS	1	0.832	0.923	22.432	0.026	0.026	0.000	0.000	0.000	0.000
56	B	747	LEU	0	-0.032	-0.010	23.716	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	748	VAL	0	-0.010	-0.015	25.550	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	749	LEU	0	-0.022	-0.001	25.808	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	750	PHE	0	0.018	0.021	25.836	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	751	PRO	0	-0.022	-0.004	29.777	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	752	GLU	-1	-0.850	-0.926	32.286	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	753	ASN	0	0.014	0.011	27.408	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	754	THR	0	0.054	0.036	28.411	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	755	ALA	0	0.000	0.010	27.992	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	756	ASP	-1	-0.909	-0.962	27.768	-0.046	-0.046	0.000	0.000	0.000	0.000
66	B	757	SER	0	-0.052	-0.055	24.380	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	758	LEU	0	-0.022	-0.029	23.295	0.001	0.001	0.000	0.000	0.000	0.000
68	B	759	ASN	0	-0.017	0.002	23.537	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	760	GLU	-1	-0.786	-0.892	19.775	-0.063	-0.063	0.000	0.000	0.000	0.000
70	B	761	VAL	0	-0.001	0.012	18.791	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	762	LEU	0	0.002	-0.007	18.664	0.004	0.004	0.000	0.000	0.000	0.000
72	B	763	ALA	0	0.003	0.022	18.786	-0.013	-0.013	0.000	0.000	0.000	0.000
73	B	764	ALA	0	0.044	0.011	14.344	-0.032	-0.032	0.000	0.000	0.000	0.000
74	B	765	TYR	0	-0.021	-0.020	13.953	0.003	0.003	0.000	0.000	0.000	0.000
75	B	766	LYS	1	0.933	0.947	15.604	0.057	0.057	0.000	0.000	0.000	0.000
76	B	767	ASN	0	0.038	0.036	11.430	-0.034	-0.034	0.000	0.000	0.000	0.000
77	B	768	THR	0	-0.074	-0.032	10.190	-0.026	-0.026	0.000	0.000	0.000	0.000
78	B	769	LEU	0	-0.055	-0.045	11.470	0.005	0.005	0.000	0.000	0.000	0.000
79	B	770	ASP	-1	-0.905	-0.926	13.812	-0.337	-0.337	0.000	0.000	0.000	0.000
80	B	771	LEU	0	0.047	0.002	8.341	-0.034	-0.034	0.000	0.000	0.000	0.000
81	B	772	CYS	0	-0.134	-0.056	10.233	0.010	0.010	0.000	0.000	0.000	0.000
82	B	773	SER	0	-0.060	-0.021	11.548	0.053	0.053	0.000	0.000	0.000	0.000
83	B	774	GLN	0	-0.037	0.002	10.636	0.017	0.017	0.000	0.000	0.000	0.000
84	B	782	VAL	0	0.038	0.024	13.399	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	783	LEU	0	-0.021	-0.017	13.783	0.039	0.039	0.000	0.000	0.000	0.000
86	B	784	LYS	1	0.966	0.968	13.271	-0.289	-0.289	0.000	0.000	0.000	0.000
87	B	785	ILE	0	-0.025	-0.005	15.174	0.050	0.050	0.000	0.000	0.000	0.000
88	B	786	ASN	0	-0.017	-0.019	17.661	-0.029	-0.029	0.000	0.000	0.000	0.000
89	B	787	LEU	0	0.114	0.062	19.800	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	788	SER	0	0.076	0.039	21.715	-0.015	-0.015	0.000	0.000	0.000	0.000
91	B	789	LYS	1	0.941	0.980	14.148	-0.425	-0.425	0.000	0.000	0.000	0.000
92	B	790	LEU	0	0.006	0.011	20.291	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	791	PHE	0	0.057	0.033	22.627	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	792	THR	0	0.000	-0.012	21.598	-0.011	-0.011	0.000	0.000	0.000	0.000
95	B	793	LEU	0	-0.026	-0.022	18.491	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	794	HIS	0	-0.056	-0.014	22.890	-0.015	-0.015	0.000	0.000	0.000	0.000
97	B	795	SER	0	0.017	-0.008	26.294	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	796	CYS	0	-0.029	-0.006	24.369	-0.009	-0.009	0.000	0.000	0.000	0.000
99	B	797	LEU	0	0.022	0.014	25.704	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	798	SER	0	0.027	0.000	27.297	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	799	LEU	0	-0.030	-0.022	29.555	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	800	ALA	0	0.005	0.000	27.830	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	801	LEU	0	-0.036	-0.018	29.951	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	802	GLN	0	0.019	-0.004	32.405	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	803	ARG	1	0.786	0.893	30.088	-0.027	-0.027	0.000	0.000	0.000	0.000
106	B	804	LEU	0	-0.022	0.003	30.830	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	805	GLY	0	0.001	0.013	35.110	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	806	TYR	0	-0.025	-0.015	33.170	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	807	GLY	0	0.038	0.015	37.841	0.001	0.001	0.000	0.000	0.000	0.000
110	B	808	ASP	-1	-0.842	-0.900	38.550	0.012	0.012	0.000	0.000	0.000	0.000
111	B	809	VAL	0	0.007	-0.014	34.346	0.003	0.003	0.000	0.000	0.000	0.000
112	B	810	SER	0	0.004	-0.003	34.297	0.001	0.001	0.000	0.000	0.000	0.000
113	B	811	LYS	1	0.885	0.937	34.920	-0.011	-0.011	0.000	0.000	0.000	0.000
114	B	812	ARG	1	0.824	0.902	36.610	-0.024	-0.024	0.000	0.000	0.000	0.000
115	B	813	MET	0	-0.015	0.002	29.791	0.003	0.003	0.000	0.000	0.000	0.000
116	B	814	TYR	0	0.075	0.009	32.563	0.006	0.006	0.000	0.000	0.000	0.000
117	B	815	GLN	0	-0.082	-0.066	33.952	0.003	0.003	0.000	0.000	0.000	0.000
118	B	816	GLU	-1	-0.869	-0.901	32.893	0.039	0.039	0.000	0.000	0.000	0.000
119	B	817	ILE	0	-0.067	-0.005	29.371	0.005	0.005	0.000	0.000	0.000	0.000
120	B	818	PHE	0	-0.010	-0.004	28.113	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	819	VAL	0	-0.037	-0.027	28.812	0.008	0.008	0.000	0.000	0.000	0.000
122	B	820	PRO	0	-0.037	-0.024	26.280	0.000	0.000	0.000	0.000	0.000	0.000
123	B	821	ASP	-1	-0.854	-0.920	28.930	0.125	0.125	0.000	0.000	0.000	0.000
124	B	822	SER	0	-0.114	-0.080	30.467	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	823	ASP	-1	-0.839	-0.901	26.321	0.182	0.182	0.000	0.000	0.000	0.000
126	B	824	ALA	0	-0.033	-0.026	24.495	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	825	ASP	-1	-0.893	-0.925	21.327	0.276	0.276	0.000	0.000	0.000	0.000
128	B	826	ILE	0	-0.055	-0.027	23.382	-0.019	-0.019	0.000	0.000	0.000	0.000
129	B	827	THR	0	0.030	0.012	19.718	0.000	0.000	0.000	0.000	0.000	0.000
130	B	828	PRO	0	0.062	0.028	22.720	-0.018	-0.018	0.000	0.000	0.000	0.000
131	B	829	LEU	0	0.011	0.027	19.670	-0.014	-0.014	0.000	0.000	0.000	0.000
132	B	830	SER	0	0.029	0.008	22.957	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	831	PHE	0	0.042	0.022	24.489	-0.015	-0.015	0.000	0.000	0.000	0.000
134	B	832	ILE	0	0.030	0.024	26.640	-0.012	-0.012	0.000	0.000	0.000	0.000
135	B	833	ILE	0	-0.015	-0.005	23.286	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	834	SER	0	-0.001	-0.017	27.713	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	835	TRP	0	0.032	0.016	30.110	-0.007	-0.007	0.000	0.000	0.000	0.000
138	B	836	THR	0	-0.018	-0.018	30.249	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	837	ALA	0	0.035	0.015	30.679	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	838	LEU	0	-0.028	-0.016	32.731	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	839	ASN	0	-0.037	-0.032	35.443	-0.007	-0.007	0.000	0.000	0.000	0.000
142	B	840	THR	0	-0.041	-0.019	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	841	PHE	0	-0.009	-0.020	33.184	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	842	ALA	0	0.012	0.032	38.070	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	843	PRO	0	-0.037	0.002	40.496	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	844	ILE	0	-0.029	-0.021	39.405	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	845	CYS	0	-0.060	-0.033	37.933	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	846	THR	0	-0.027	-0.020	41.664	0.000	0.000	0.000	0.000	0.000	0.000
149	B	847	SER	0	-0.056	-0.015	44.277	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	848	PRO	0	0.020	0.011	44.409	0.000	0.000	0.000	0.000	0.000	0.000
151	B	849	LYS	1	0.901	0.948	45.383	-0.030	-0.030	0.000	0.000	0.000	0.000
152	B	850	GLU	-1	-0.907	-0.966	45.507	0.028	0.028	0.000	0.000	0.000	0.000
153	B	851	ASN	0	-0.032	0.003	39.116	0.003	0.003	0.000	0.000	0.000	0.000
154	B	852	ASP	-1	-0.774	-0.891	39.694	0.037	0.037	0.000	0.000	0.000	0.000
155	B	853	VAL	0	0.018	0.011	34.119	0.002	0.002	0.000	0.000	0.000	0.000
156	B	854	VAL	0	-0.020	-0.005	37.029	0.005	0.005	0.000	0.000	0.000	0.000
157	B	855	GLU	-1	-0.926	-0.965	38.563	0.054	0.054	0.000	0.000	0.000	0.000
158	B	856	LYS	1	0.942	0.961	35.389	-0.056	-0.056	0.000	0.000	0.000	0.000
159	B	857	MET	0	-0.003	0.007	30.742	0.008	0.008	0.000	0.000	0.000	0.000
160	B	858	ALA	0	0.012	-0.007	34.403	0.004	0.004	0.000	0.000	0.000	0.000
161	B	859	MET	0	-0.066	-0.039	36.736	0.003	0.003	0.000	0.000	0.000	0.000
162	B	860	TYR	0	0.054	0.040	26.395	0.006	0.006	0.000	0.000	0.000	0.000
163	B	861	VAL	0	0.020	-0.005	31.822	0.006	0.006	0.000	0.000	0.000	0.000
164	B	862	ARG	1	0.912	0.971	33.360	-0.080	-0.080	0.000	0.000	0.000	0.000
165	B	863	THR	0	-0.001	-0.012	32.048	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	864	ALA	0	0.007	0.027	29.783	0.008	0.008	0.000	0.000	0.000	0.000
167	B	865	ILE	0	0.023	0.010	30.755	0.006	0.006	0.000	0.000	0.000	0.000
168	B	866	GLY	0	-0.021	-0.003	32.822	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	867	THR	0	-0.016	-0.025	29.481	0.003	0.003	0.000	0.000	0.000	0.000
170	B	868	LEU	0	0.030	0.014	26.157	0.005	0.005	0.000	0.000	0.000	0.000
171	B	869	LYS	1	1.007	1.003	29.891	-0.073	-0.073	0.000	0.000	0.000	0.000
172	B	870	ILE	0	-0.041	-0.011	32.287	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	871	GLN	0	0.001	-0.015	26.001	0.010	0.010	0.000	0.000	0.000	0.000
174	B	872	ASP	-1	-0.930	-0.949	29.876	0.110	0.110	0.000	0.000	0.000	0.000
175	B	873	LEU	0	-0.015	-0.003	31.082	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	874	LYS	1	0.754	0.881	31.670	-0.115	-0.115	0.000	0.000	0.000	0.000
177	B	875	LEU	0	0.016	0.024	28.067	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)