FMO DATABASE

FMODB ID: MV3QZ

Calculation Name: 3QKS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QKS

Chain ID: B

ChEMBL ID:

UniProt ID: Q8U1N9

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	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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1629518.6335
FMO2-HF: Nuclear repulsion	1558906.973336
FMO2-HF: Total energy	-70611.660165
FMO2-MP2: Total energy	-70821.86223

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:704:ALA)

Summations of interaction energy for fragment #1(B:704:ALA)

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.
-4.866	-0.802	1.532	-2.373	-3.224	-0.01

Interaction energy analysis for fragmet #1(B:704:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.022

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	706	LYS	1	0.860	0.910	3.884	-0.942	0.412	-0.003	-0.626	-0.726	0.002
4	B	707	GLU	-1	-0.879	-0.931	2.366	-6.689	-4.446	1.535	-1.626	-2.152	-0.012
5	B	708	ASN	0	0.035	0.013	3.923	0.493	0.960	0.000	-0.121	-0.346	0.000
6	B	709	ARG	1	0.846	0.901	5.807	0.628	0.628	0.000	0.000	0.000	0.000
7	B	710	GLU	-1	-0.760	-0.851	7.736	-0.309	-0.309	0.000	0.000	0.000	0.000
8	B	711	ARG	1	0.818	0.873	7.741	0.899	0.899	0.000	0.000	0.000	0.000
9	B	712	VAL	0	0.022	0.013	9.426	0.175	0.175	0.000	0.000	0.000	0.000
10	B	713	LYS	1	0.846	0.900	11.876	0.484	0.484	0.000	0.000	0.000	0.000
11	B	714	LYS	1	0.815	0.897	12.713	0.525	0.525	0.000	0.000	0.000	0.000
12	B	715	GLU	-1	-0.742	-0.843	13.960	-0.385	-0.385	0.000	0.000	0.000	0.000
13	B	716	ILE	0	0.009	0.013	15.892	0.046	0.046	0.000	0.000	0.000	0.000
14	B	717	LYS	1	0.974	0.987	17.019	0.330	0.330	0.000	0.000	0.000	0.000
15	B	718	ASP	-1	-0.839	-0.897	17.778	-0.314	-0.314	0.000	0.000	0.000	0.000
16	B	719	LEU	0	-0.009	-0.007	19.042	0.022	0.022	0.000	0.000	0.000	0.000
17	B	720	GLU	-1	-0.887	-0.943	21.816	-0.105	-0.105	0.000	0.000	0.000	0.000
18	B	721	LYS	1	0.864	0.925	21.051	0.254	0.254	0.000	0.000	0.000	0.000
19	B	722	ALA	0	-0.020	-0.013	24.100	0.011	0.011	0.000	0.000	0.000	0.000
20	B	723	LYS	1	0.812	0.914	25.863	0.112	0.112	0.000	0.000	0.000	0.000
21	B	724	ASP	-1	-0.837	-0.908	27.687	-0.109	-0.109	0.000	0.000	0.000	0.000
22	B	725	PHE	0	-0.011	-0.004	28.852	0.008	0.008	0.000	0.000	0.000	0.000
23	B	726	THR	0	-0.035	-0.036	29.293	0.009	0.009	0.000	0.000	0.000	0.000
24	B	727	GLU	-1	-0.878	-0.932	31.453	-0.072	-0.072	0.000	0.000	0.000	0.000
25	B	728	GLU	-1	-0.941	-0.968	32.931	-0.093	-0.093	0.000	0.000	0.000	0.000
26	B	729	LEU	0	-0.050	-0.019	34.222	0.006	0.006	0.000	0.000	0.000	0.000
27	B	730	ILE	0	0.031	0.006	34.796	0.006	0.006	0.000	0.000	0.000	0.000
28	B	731	GLU	-1	-0.743	-0.842	37.783	-0.044	-0.044	0.000	0.000	0.000	0.000
29	B	732	LYS	1	0.949	0.973	38.754	0.078	0.078	0.000	0.000	0.000	0.000
30	B	733	VAL	0	0.003	-0.004	39.269	0.004	0.004	0.000	0.000	0.000	0.000
31	B	734	LYS	1	0.812	0.894	41.723	0.049	0.049	0.000	0.000	0.000	0.000
32	B	735	LYS	1	0.843	0.903	43.141	0.055	0.055	0.000	0.000	0.000	0.000
33	B	736	TYR	0	0.009	0.004	44.444	0.002	0.002	0.000	0.000	0.000	0.000
34	B	737	LYS	1	0.947	0.959	44.115	0.042	0.042	0.000	0.000	0.000	0.000
35	B	738	ALA	0	-0.017	0.022	47.588	0.002	0.002	0.000	0.000	0.000	0.000
36	B	739	LEU	0	0.047	0.018	48.404	0.001	0.001	0.000	0.000	0.000	0.000
37	B	740	ALA	0	0.013	0.006	49.376	0.001	0.001	0.000	0.000	0.000	0.000
38	B	741	ARG	1	0.834	0.916	51.358	0.030	0.030	0.000	0.000	0.000	0.000
39	B	742	GLU	-1	-0.831	-0.933	53.458	-0.031	-0.031	0.000	0.000	0.000	0.000
40	B	743	ALA	0	-0.004	0.018	54.246	0.001	0.001	0.000	0.000	0.000	0.000
41	B	744	ALA	0	0.001	0.007	54.697	0.001	0.001	0.000	0.000	0.000	0.000
42	B	745	LEU	0	-0.007	-0.019	56.674	0.001	0.001	0.000	0.000	0.000	0.000
43	B	746	SER	0	-0.013	-0.016	59.179	0.001	0.001	0.000	0.000	0.000	0.000
44	B	747	LYS	1	0.790	0.891	59.197	0.028	0.028	0.000	0.000	0.000	0.000
45	B	748	ILE	0	0.007	-0.007	58.799	0.001	0.001	0.000	0.000	0.000	0.000
46	B	749	GLY	0	0.037	0.011	62.544	0.001	0.001	0.000	0.000	0.000	0.000
47	B	750	GLU	-1	-0.813	-0.879	63.152	-0.026	-0.026	0.000	0.000	0.000	0.000
48	B	751	LEU	0	-0.018	-0.007	62.520	0.001	0.001	0.000	0.000	0.000	0.000
49	B	752	ALA	0	0.000	-0.002	66.582	0.001	0.001	0.000	0.000	0.000	0.000
50	B	753	SER	0	-0.046	-0.044	68.383	0.001	0.001	0.000	0.000	0.000	0.000
51	B	754	GLU	-1	-0.915	-0.951	70.253	-0.018	-0.018	0.000	0.000	0.000	0.000
52	B	755	ILE	0	0.010	0.017	68.452	0.001	0.001	0.000	0.000	0.000	0.000
53	B	756	PHE	0	0.017	-0.008	72.380	0.001	0.001	0.000	0.000	0.000	0.000
54	B	757	ALA	0	0.021	0.030	74.202	0.001	0.001	0.000	0.000	0.000	0.000
55	B	758	GLU	-1	-0.770	-0.873	75.087	-0.015	-0.015	0.000	0.000	0.000	0.000
56	B	759	PHE	0	-0.068	-0.054	73.065	0.001	0.001	0.000	0.000	0.000	0.000
57	B	760	THR	0	-0.082	-0.054	77.822	0.001	0.001	0.000	0.000	0.000	0.000
58	B	761	GLU	-1	-0.840	-0.889	80.163	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	762	GLY	0	0.010	0.013	79.598	0.000	0.000	0.000	0.000	0.000	0.000
60	B	763	LYS	1	0.747	0.888	80.635	0.013	0.013	0.000	0.000	0.000	0.000
61	B	764	TYR	0	-0.027	-0.055	76.406	0.000	0.000	0.000	0.000	0.000	0.000
62	B	765	SER	0	0.039	0.016	75.375	0.000	0.000	0.000	0.000	0.000	0.000
63	B	766	GLU	-1	-0.917	-0.961	69.814	-0.022	-0.022	0.000	0.000	0.000	0.000
64	B	767	VAL	0	-0.038	-0.015	68.068	0.001	0.001	0.000	0.000	0.000	0.000
65	B	768	VAL	0	-0.013	0.006	66.238	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	769	VAL	0	0.008	0.010	62.054	0.001	0.001	0.000	0.000	0.000	0.000
67	B	770	ARG	1	0.789	0.851	62.002	0.021	0.021	0.000	0.000	0.000	0.000
68	B	771	ALA	0	0.012	0.013	57.159	0.001	0.001	0.000	0.000	0.000	0.000
69	B	772	GLU	-1	-0.794	-0.872	58.225	-0.022	-0.022	0.000	0.000	0.000	0.000
70	B	773	GLU	-1	-0.838	-0.908	52.470	-0.029	-0.029	0.000	0.000	0.000	0.000
71	B	774	ASN	0	-0.045	-0.030	54.804	0.002	0.002	0.000	0.000	0.000	0.000
72	B	775	LYS	1	0.825	0.924	56.100	0.022	0.022	0.000	0.000	0.000	0.000
73	B	776	VAL	0	0.031	0.007	58.920	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	777	ARG	1	0.765	0.861	61.273	0.021	0.021	0.000	0.000	0.000	0.000
75	B	778	LEU	0	0.037	0.014	64.766	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	779	PHE	0	-0.052	-0.023	66.692	0.001	0.001	0.000	0.000	0.000	0.000
77	B	780	VAL	0	0.035	0.020	70.558	0.000	0.000	0.000	0.000	0.000	0.000
78	B	781	VAL	0	0.013	0.013	72.308	0.000	0.000	0.000	0.000	0.000	0.000
79	B	782	TRP	0	-0.021	-0.024	74.923	0.000	0.000	0.000	0.000	0.000	0.000
80	B	783	GLU	-1	-0.822	-0.894	78.690	-0.014	-0.014	0.000	0.000	0.000	0.000
81	B	784	GLY	0	0.025	0.018	76.915	0.000	0.000	0.000	0.000	0.000	0.000
82	B	785	LYS	1	0.906	0.953	75.291	0.015	0.015	0.000	0.000	0.000	0.000
83	B	786	GLU	-1	-0.724	-0.817	68.943	-0.020	-0.020	0.000	0.000	0.000	0.000
84	B	787	ARG	1	0.773	0.875	73.305	0.015	0.015	0.000	0.000	0.000	0.000
85	B	788	PRO	0	0.007	0.012	72.466	0.000	0.000	0.000	0.000	0.000	0.000
86	B	789	LEU	0	0.101	0.032	69.660	0.001	0.001	0.000	0.000	0.000	0.000
87	B	790	THR	0	-0.054	-0.034	74.003	0.000	0.000	0.000	0.000	0.000	0.000
88	B	791	PHE	0	-0.006	-0.003	76.878	0.001	0.001	0.000	0.000	0.000	0.000
89	B	792	LEU	0	0.013	0.035	74.805	0.000	0.000	0.000	0.000	0.000	0.000
90	B	793	SER	0	-0.015	-0.024	78.995	0.000	0.000	0.000	0.000	0.000	0.000
91	B	794	GLY	0	0.019	-0.002	79.500	0.000	0.000	0.000	0.000	0.000	0.000
92	B	795	GLY	0	0.055	0.007	78.648	0.000	0.000	0.000	0.000	0.000	0.000
93	B	796	GLU	-1	-0.763	-0.870	78.108	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	797	ARG	1	0.843	0.921	74.899	0.011	0.011	0.000	0.000	0.000	0.000
95	B	798	ILE	0	0.015	0.014	73.609	0.000	0.000	0.000	0.000	0.000	0.000
96	B	799	ALA	0	0.045	0.033	73.437	0.000	0.000	0.000	0.000	0.000	0.000
97	B	800	LEU	0	0.015	0.005	70.824	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	801	GLY	0	-0.027	-0.012	69.409	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	802	LEU	0	0.010	0.005	68.682	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	803	ALA	0	0.041	0.021	69.281	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	804	PHE	0	0.022	-0.003	62.408	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	805	ARG	1	0.871	0.923	61.834	0.017	0.017	0.000	0.000	0.000	0.000
103	B	806	LEU	0	0.021	0.016	64.592	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	807	ALA	0	0.041	0.023	64.909	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	808	MET	0	-0.054	-0.029	60.696	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	809	SER	0	-0.016	-0.003	60.262	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	810	LEU	0	0.032	0.029	60.978	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	811	TYR	0	-0.030	-0.018	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	812	LEU	0	-0.077	-0.034	54.408	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	813	ALA	0	0.004	0.000	56.384	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	814	GLY	0	-0.033	-0.004	58.808	0.000	0.000	0.000	0.000	0.000	0.000
112	B	815	GLU	-1	-0.849	-0.911	60.717	-0.019	-0.019	0.000	0.000	0.000	0.000
113	B	816	ILE	0	-0.032	-0.028	63.354	0.000	0.000	0.000	0.000	0.000	0.000
114	B	817	SER	0	-0.025	-0.027	63.965	0.001	0.001	0.000	0.000	0.000	0.000
115	B	818	LEU	0	-0.047	-0.028	64.139	0.001	0.001	0.000	0.000	0.000	0.000
116	B	819	LEU	0	-0.022	-0.009	65.684	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	820	ILE	0	-0.006	-0.012	64.885	0.001	0.001	0.000	0.000	0.000	0.000
118	B	821	LEU	0	-0.039	-0.023	67.334	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	822	ASP	-1	-0.878	-0.951	67.925	-0.009	-0.009	0.000	0.000	0.000	0.000
120	B	823	GLU	-1	-0.840	-0.894	69.820	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	824	PRO	0	-0.008	0.009	72.526	0.000	0.000	0.000	0.000	0.000	0.000
122	B	825	THR	0	-0.036	-0.057	73.561	0.000	0.000	0.000	0.000	0.000	0.000
123	B	826	PRO	0	0.002	0.029	73.130	0.001	0.001	0.000	0.000	0.000	0.000
124	B	827	TYR	0	-0.046	-0.047	74.104	0.000	0.000	0.000	0.000	0.000	0.000
125	B	828	LEU	0	0.032	0.012	79.464	0.000	0.000	0.000	0.000	0.000	0.000
126	B	829	ASP	-1	-0.829	-0.880	81.879	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	830	GLU	-1	-0.776	-0.902	83.634	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	831	GLU	-1	-0.814	-0.864	82.807	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	832	ARG	1	0.780	0.850	77.311	0.009	0.009	0.000	0.000	0.000	0.000
130	B	833	ARG	1	0.732	0.845	80.474	0.007	0.007	0.000	0.000	0.000	0.000
131	B	834	ARG	1	0.984	0.988	81.732	0.008	0.008	0.000	0.000	0.000	0.000
132	B	835	LYS	1	0.848	0.932	81.491	0.011	0.011	0.000	0.000	0.000	0.000
133	B	836	LEU	0	-0.003	0.003	75.161	0.000	0.000	0.000	0.000	0.000	0.000
134	B	837	ILE	0	0.050	0.008	78.807	0.000	0.000	0.000	0.000	0.000	0.000
135	B	838	THR	0	-0.022	-0.006	80.649	0.000	0.000	0.000	0.000	0.000	0.000
136	B	839	ILE	0	-0.062	-0.020	76.384	0.000	0.000	0.000	0.000	0.000	0.000
137	B	840	MET	0	-0.063	-0.030	74.948	0.000	0.000	0.000	0.000	0.000	0.000
138	B	841	GLU	-1	-0.950	-0.977	77.573	-0.011	-0.011	0.000	0.000	0.000	0.000
139	B	842	ARG	1	0.855	0.909	80.416	0.012	0.012	0.000	0.000	0.000	0.000
140	B	843	TYR	0	-0.022	-0.008	70.823	0.000	0.000	0.000	0.000	0.000	0.000
141	B	844	LEU	0	-0.011	-0.017	72.637	0.000	0.000	0.000	0.000	0.000	0.000
142	B	845	LYS	1	0.817	0.904	74.553	0.011	0.011	0.000	0.000	0.000	0.000
143	B	846	LYS	1	0.766	0.868	73.181	0.016	0.016	0.000	0.000	0.000	0.000
144	B	847	ILE	0	-0.047	-0.010	69.267	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	848	PRO	0	-0.039	-0.014	69.393	0.001	0.001	0.000	0.000	0.000	0.000
146	B	849	GLN	0	-0.006	0.002	69.362	0.000	0.000	0.000	0.000	0.000	0.000
147	B	850	VAL	0	0.017	0.002	70.081	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	851	ILE	0	-0.043	-0.013	68.462	0.001	0.001	0.000	0.000	0.000	0.000
149	B	852	LEU	0	0.022	0.009	71.302	0.000	0.000	0.000	0.000	0.000	0.000
150	B	853	VAL	0	-0.028	-0.010	70.435	0.000	0.000	0.000	0.000	0.000	0.000
151	B	854	SER	0	-0.014	-0.049	73.354	0.000	0.000	0.000	0.000	0.000	0.000
152	B	855	HIS	0	-0.041	-0.009	76.032	0.001	0.001	0.000	0.000	0.000	0.000
153	B	856	ASP	-1	-0.759	-0.835	79.138	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	857	GLU	-1	-0.740	-0.852	81.093	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	858	GLU	-1	-0.875	-0.918	83.177	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	859	LEU	0	-0.002	-0.004	77.519	0.000	0.000	0.000	0.000	0.000	0.000
157	B	860	LYS	1	0.773	0.870	81.487	0.006	0.006	0.000	0.000	0.000	0.000
158	B	861	ASP	-1	-0.903	-0.953	83.499	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	862	ALA	0	0.013	0.020	81.004	0.000	0.000	0.000	0.000	0.000	0.000
160	B	863	ALA	0	-0.020	-0.003	79.451	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	864	ASP	-1	-0.811	-0.895	79.304	-0.010	-0.010	0.000	0.000	0.000	0.000
162	B	865	HIS	1	0.773	0.871	77.422	0.010	0.010	0.000	0.000	0.000	0.000
163	B	866	VAL	0	0.074	0.058	79.461	0.000	0.000	0.000	0.000	0.000	0.000
164	B	867	ILE	0	-0.023	-0.020	76.589	0.000	0.000	0.000	0.000	0.000	0.000
165	B	868	ARG	1	0.857	0.922	79.018	0.005	0.005	0.000	0.000	0.000	0.000
166	B	869	ILE	0	0.004	-0.007	74.501	0.000	0.000	0.000	0.000	0.000	0.000
167	B	870	SER	0	0.001	0.004	78.733	0.000	0.000	0.000	0.000	0.000	0.000
168	B	871	LEU	0	0.024	0.002	76.187	0.000	0.000	0.000	0.000	0.000	0.000
169	B	872	GLU	-1	-0.797	-0.880	80.130	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	873	ASN	0	-0.048	-0.032	80.906	0.000	0.000	0.000	0.000	0.000	0.000
171	B	874	GLY	0	0.021	0.020	78.976	0.000	0.000	0.000	0.000	0.000	0.000
172	B	875	SER	0	-0.063	-0.025	76.320	0.000	0.000	0.000	0.000	0.000	0.000
173	B	876	SER	0	0.026	-0.004	73.752	0.000	0.000	0.000	0.000	0.000	0.000
174	B	877	LYS	1	0.806	0.908	76.661	0.003	0.003	0.000	0.000	0.000	0.000
175	B	878	VAL	0	0.012	-0.008	75.996	0.000	0.000	0.000	0.000	0.000	0.000
176	B	879	GLU	-1	-0.900	-0.952	79.356	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	880	VAL	0	-0.027	-0.020	79.704	0.000	0.000	0.000	0.000	0.000	0.000
178	B	881	VAL	0	0.010	0.018	82.269	0.000	0.000	0.000	0.000	0.000	0.000
179	B	882	SER	0	-0.003	0.000	81.635	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:704:ALA)