FMO DATABASE

FMODB ID: 94G12

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1630030.225069
FMO2-HF: Nuclear repulsion	1559419.127884
FMO2-HF: Total energy	-70611.097185
FMO2-MP2: Total energy	-70821.372992

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.
-4.528	-0.584	1.814	-2.343	-3.414	-0.008

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 : 0.048 / q_NPA : 0.014

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	0.875	0.922	3.766	-0.737	0.685	-0.007	-0.627	-0.787	0.003
4	B	707	GLU	-1	-0.877	-0.942	2.271	-7.013	-4.963	1.820	-1.607	-2.263	-0.011
5	B	708	ASN	0	0.031	0.020	3.962	0.581	1.053	0.001	-0.109	-0.364	0.000
6	B	709	ARG	1	0.858	0.915	5.444	0.861	0.861	0.000	0.000	0.000	0.000
7	B	710	GLU	-1	-0.780	-0.866	7.309	-0.342	-0.342	0.000	0.000	0.000	0.000
8	B	711	ARG	1	0.826	0.892	7.901	0.863	0.863	0.000	0.000	0.000	0.000
9	B	712	VAL	0	0.037	0.011	9.644	0.199	0.199	0.000	0.000	0.000	0.000
10	B	713	LYS	1	0.859	0.914	11.628	0.574	0.574	0.000	0.000	0.000	0.000
11	B	714	LYS	1	0.854	0.913	12.519	0.552	0.552	0.000	0.000	0.000	0.000
12	B	715	GLU	-1	-0.793	-0.870	13.864	-0.337	-0.337	0.000	0.000	0.000	0.000
13	B	716	ILE	0	0.004	0.004	15.640	0.051	0.051	0.000	0.000	0.000	0.000
14	B	717	LYS	1	0.964	0.988	16.965	0.341	0.341	0.000	0.000	0.000	0.000
15	B	718	ASP	-1	-0.838	-0.899	17.692	-0.320	-0.320	0.000	0.000	0.000	0.000
16	B	719	LEU	0	0.007	0.004	18.982	0.026	0.026	0.000	0.000	0.000	0.000
17	B	720	GLU	-1	-0.881	-0.940	21.752	-0.122	-0.122	0.000	0.000	0.000	0.000
18	B	721	LYS	1	0.853	0.924	21.063	0.257	0.257	0.000	0.000	0.000	0.000
19	B	722	ALA	0	-0.021	-0.015	24.131	0.014	0.014	0.000	0.000	0.000	0.000
20	B	723	LYS	1	0.819	0.911	25.786	0.123	0.123	0.000	0.000	0.000	0.000
21	B	724	ASP	-1	-0.828	-0.908	27.627	-0.115	-0.115	0.000	0.000	0.000	0.000
22	B	725	PHE	0	-0.028	-0.010	28.764	0.009	0.009	0.000	0.000	0.000	0.000
23	B	726	THR	0	-0.050	-0.052	29.118	0.010	0.010	0.000	0.000	0.000	0.000
24	B	727	GLU	-1	-0.878	-0.924	31.492	-0.079	-0.079	0.000	0.000	0.000	0.000
25	B	728	GLU	-1	-0.933	-0.966	32.843	-0.096	-0.096	0.000	0.000	0.000	0.000
26	B	729	LEU	0	-0.057	-0.025	34.390	0.007	0.007	0.000	0.000	0.000	0.000
27	B	730	ILE	0	0.027	0.007	34.570	0.007	0.007	0.000	0.000	0.000	0.000
28	B	731	GLU	-1	-0.764	-0.861	37.582	-0.048	-0.048	0.000	0.000	0.000	0.000
29	B	732	LYS	1	0.958	0.981	39.301	0.077	0.077	0.000	0.000	0.000	0.000
30	B	733	VAL	0	0.019	0.007	39.093	0.004	0.004	0.000	0.000	0.000	0.000
31	B	734	LYS	1	0.834	0.910	41.709	0.053	0.053	0.000	0.000	0.000	0.000
32	B	735	LYS	1	0.860	0.917	43.051	0.058	0.058	0.000	0.000	0.000	0.000
33	B	736	TYR	0	0.009	-0.001	44.353	0.002	0.002	0.000	0.000	0.000	0.000
34	B	737	LYS	1	0.953	0.971	44.075	0.044	0.044	0.000	0.000	0.000	0.000
35	B	738	ALA	0	-0.021	0.003	47.432	0.002	0.002	0.000	0.000	0.000	0.000
36	B	739	LEU	0	0.063	0.028	48.717	0.001	0.001	0.000	0.000	0.000	0.000
37	B	740	ALA	0	-0.011	-0.002	49.210	0.001	0.001	0.000	0.000	0.000	0.000
38	B	741	ARG	1	0.886	0.940	51.217	0.031	0.031	0.000	0.000	0.000	0.000
39	B	742	GLU	-1	-0.922	-0.968	53.322	-0.032	-0.032	0.000	0.000	0.000	0.000
40	B	743	ALA	0	0.011	0.020	54.221	0.001	0.001	0.000	0.000	0.000	0.000
41	B	744	ALA	0	0.004	0.008	54.571	0.001	0.001	0.000	0.000	0.000	0.000
42	B	745	LEU	0	-0.014	-0.023	56.539	0.001	0.001	0.000	0.000	0.000	0.000
43	B	746	SER	0	-0.006	-0.005	59.087	0.001	0.001	0.000	0.000	0.000	0.000
44	B	747	LYS	1	0.814	0.911	59.181	0.027	0.027	0.000	0.000	0.000	0.000
45	B	748	ILE	0	0.005	-0.010	58.632	0.001	0.001	0.000	0.000	0.000	0.000
46	B	749	GLY	0	0.026	0.001	62.371	0.001	0.001	0.000	0.000	0.000	0.000
47	B	750	GLU	-1	-0.820	-0.885	62.950	-0.025	-0.025	0.000	0.000	0.000	0.000
48	B	751	LEU	0	-0.024	-0.014	62.372	0.001	0.001	0.000	0.000	0.000	0.000
49	B	752	ALA	0	0.005	-0.001	66.376	0.001	0.001	0.000	0.000	0.000	0.000
50	B	753	SER	0	-0.033	-0.033	68.229	0.001	0.001	0.000	0.000	0.000	0.000
51	B	754	GLU	-1	-0.925	-0.957	69.982	-0.017	-0.017	0.000	0.000	0.000	0.000
52	B	755	ILE	0	0.026	0.024	67.976	0.001	0.001	0.000	0.000	0.000	0.000
53	B	756	PHE	0	-0.005	-0.019	72.082	0.001	0.001	0.000	0.000	0.000	0.000
54	B	757	ALA	0	0.029	0.031	73.917	0.001	0.001	0.000	0.000	0.000	0.000
55	B	758	GLU	-1	-0.773	-0.864	74.583	-0.015	-0.015	0.000	0.000	0.000	0.000
56	B	759	PHE	0	-0.078	-0.050	72.911	0.001	0.001	0.000	0.000	0.000	0.000
57	B	760	THR	0	-0.096	-0.062	77.626	0.001	0.001	0.000	0.000	0.000	0.000
58	B	761	GLU	-1	-0.832	-0.889	79.889	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	762	GLY	0	-0.009	-0.005	79.539	0.000	0.000	0.000	0.000	0.000	0.000
60	B	763	LYS	1	0.795	0.905	80.521	0.013	0.013	0.000	0.000	0.000	0.000
61	B	764	TYR	0	-0.038	-0.049	76.234	0.000	0.000	0.000	0.000	0.000	0.000
62	B	765	SER	0	0.042	0.017	75.557	0.000	0.000	0.000	0.000	0.000	0.000
63	B	766	GLU	-1	-0.934	-0.966	70.166	-0.021	-0.021	0.000	0.000	0.000	0.000
64	B	767	VAL	0	-0.025	-0.012	68.077	0.001	0.001	0.000	0.000	0.000	0.000
65	B	768	VAL	0	-0.045	-0.018	66.049	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	769	VAL	0	0.016	0.009	61.845	0.001	0.001	0.000	0.000	0.000	0.000
67	B	770	ARG	1	0.801	0.860	61.515	0.022	0.022	0.000	0.000	0.000	0.000
68	B	771	ALA	0	0.004	0.008	56.696	0.001	0.001	0.000	0.000	0.000	0.000
69	B	772	GLU	-1	-0.779	-0.862	57.873	-0.024	-0.024	0.000	0.000	0.000	0.000
70	B	773	GLU	-1	-0.869	-0.928	52.437	-0.031	-0.031	0.000	0.000	0.000	0.000
71	B	774	ASN	0	-0.048	-0.034	55.013	0.001	0.001	0.000	0.000	0.000	0.000
72	B	775	LYS	1	0.858	0.931	56.285	0.024	0.024	0.000	0.000	0.000	0.000
73	B	776	VAL	0	0.021	0.011	59.004	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	777	ARG	1	0.775	0.872	61.287	0.022	0.022	0.000	0.000	0.000	0.000
75	B	778	LEU	0	0.030	0.007	64.523	0.000	0.000	0.000	0.000	0.000	0.000
76	B	779	PHE	0	-0.046	-0.028	66.627	0.001	0.001	0.000	0.000	0.000	0.000
77	B	780	VAL	0	0.049	0.041	70.362	0.000	0.000	0.000	0.000	0.000	0.000
78	B	781	VAL	0	0.010	0.019	72.384	0.000	0.000	0.000	0.000	0.000	0.000
79	B	782	TRP	0	-0.051	-0.026	74.973	0.000	0.000	0.000	0.000	0.000	0.000
80	B	783	GLU	-1	-0.799	-0.911	78.690	-0.014	-0.014	0.000	0.000	0.000	0.000
81	B	784	GLY	0	0.010	0.009	77.051	0.000	0.000	0.000	0.000	0.000	0.000
82	B	785	LYS	1	0.915	0.958	75.495	0.016	0.016	0.000	0.000	0.000	0.000
83	B	786	GLU	-1	-0.741	-0.828	68.929	-0.021	-0.021	0.000	0.000	0.000	0.000
84	B	787	ARG	1	0.793	0.897	73.316	0.015	0.015	0.000	0.000	0.000	0.000
85	B	788	PRO	0	0.022	0.021	72.199	0.000	0.000	0.000	0.000	0.000	0.000
86	B	789	LEU	0	0.122	0.038	69.589	0.001	0.001	0.000	0.000	0.000	0.000
87	B	790	THR	0	-0.057	-0.028	73.841	0.000	0.000	0.000	0.000	0.000	0.000
88	B	791	PHE	0	-0.019	-0.005	76.553	0.001	0.001	0.000	0.000	0.000	0.000
89	B	792	LEU	0	-0.007	0.019	74.995	0.000	0.000	0.000	0.000	0.000	0.000
90	B	793	SER	0	0.002	-0.006	78.900	0.000	0.000	0.000	0.000	0.000	0.000
91	B	794	GLY	0	0.026	-0.007	79.313	0.000	0.000	0.000	0.000	0.000	0.000
92	B	795	GLY	0	0.034	-0.003	78.538	0.000	0.000	0.000	0.000	0.000	0.000
93	B	796	GLU	-1	-0.814	-0.901	78.368	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	797	ARG	1	0.864	0.941	74.855	0.012	0.012	0.000	0.000	0.000	0.000
95	B	798	ILE	0	0.006	0.011	73.711	0.000	0.000	0.000	0.000	0.000	0.000
96	B	799	ALA	0	0.041	0.035	73.594	0.000	0.000	0.000	0.000	0.000	0.000
97	B	800	LEU	0	0.024	0.010	70.834	0.000	0.000	0.000	0.000	0.000	0.000
98	B	801	GLY	0	-0.022	-0.011	69.453	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	802	LEU	0	0.007	0.003	68.695	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	803	ALA	0	0.039	0.016	69.208	0.000	0.000	0.000	0.000	0.000	0.000
101	B	804	PHE	0	-0.002	-0.008	62.219	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	805	ARG	1	0.882	0.931	61.513	0.017	0.017	0.000	0.000	0.000	0.000
103	B	806	LEU	0	0.028	0.013	64.436	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	807	ALA	0	0.042	0.028	64.735	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	808	MET	0	-0.060	-0.029	60.488	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	809	SER	0	-0.009	-0.004	60.273	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	810	LEU	0	0.033	0.030	61.042	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	811	TYR	0	-0.041	-0.014	54.051	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	812	LEU	0	-0.083	-0.040	54.298	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	813	ALA	0	-0.006	-0.007	56.574	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	814	GLY	0	-0.018	-0.001	58.953	0.000	0.000	0.000	0.000	0.000	0.000
112	B	815	GLU	-1	-0.881	-0.927	60.599	-0.018	-0.018	0.000	0.000	0.000	0.000
113	B	816	ILE	0	-0.030	-0.031	63.383	0.000	0.000	0.000	0.000	0.000	0.000
114	B	817	SER	0	-0.030	-0.022	64.098	0.001	0.001	0.000	0.000	0.000	0.000
115	B	818	LEU	0	-0.026	-0.023	64.341	0.001	0.001	0.000	0.000	0.000	0.000
116	B	819	LEU	0	-0.025	-0.007	65.619	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	820	ILE	0	0.005	0.000	65.043	0.001	0.001	0.000	0.000	0.000	0.000
118	B	821	LEU	0	-0.045	-0.029	67.153	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	822	ASP	-1	-0.916	-0.966	67.690	-0.009	-0.009	0.000	0.000	0.000	0.000
120	B	823	GLU	-1	-0.826	-0.898	69.685	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	824	PRO	0	-0.021	-0.004	72.318	0.000	0.000	0.000	0.000	0.000	0.000
122	B	825	THR	0	-0.026	-0.050	73.286	0.000	0.000	0.000	0.000	0.000	0.000
123	B	826	PRO	0	-0.011	0.027	72.879	0.001	0.001	0.000	0.000	0.000	0.000
124	B	827	TYR	0	-0.040	-0.047	73.886	0.000	0.000	0.000	0.000	0.000	0.000
125	B	828	LEU	0	0.036	0.008	79.147	0.000	0.000	0.000	0.000	0.000	0.000
126	B	829	ASP	-1	-0.833	-0.879	81.783	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	830	GLU	-1	-0.769	-0.893	83.659	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	831	GLU	-1	-0.850	-0.904	82.969	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	832	ARG	1	0.809	0.874	77.296	0.010	0.010	0.000	0.000	0.000	0.000
130	B	833	ARG	1	0.763	0.858	80.691	0.008	0.008	0.000	0.000	0.000	0.000
131	B	834	ARG	1	0.966	0.975	81.857	0.008	0.008	0.000	0.000	0.000	0.000
132	B	835	LYS	1	0.909	0.966	81.015	0.012	0.012	0.000	0.000	0.000	0.000
133	B	836	LEU	0	-0.019	-0.002	75.322	0.000	0.000	0.000	0.000	0.000	0.000
134	B	837	ILE	0	0.062	-0.001	78.848	0.000	0.000	0.000	0.000	0.000	0.000
135	B	838	THR	0	-0.025	0.000	80.574	0.000	0.000	0.000	0.000	0.000	0.000
136	B	839	ILE	0	-0.044	-0.017	76.276	0.000	0.000	0.000	0.000	0.000	0.000
137	B	840	MET	0	-0.081	-0.029	74.727	0.000	0.000	0.000	0.000	0.000	0.000
138	B	841	GLU	-1	-0.967	-0.983	77.824	-0.010	-0.010	0.000	0.000	0.000	0.000
139	B	842	ARG	1	0.840	0.904	80.029	0.012	0.012	0.000	0.000	0.000	0.000
140	B	843	TYR	0	-0.001	-0.009	70.483	0.000	0.000	0.000	0.000	0.000	0.000
141	B	844	LEU	0	0.001	-0.011	72.592	0.000	0.000	0.000	0.000	0.000	0.000
142	B	845	LYS	1	0.835	0.926	74.801	0.010	0.010	0.000	0.000	0.000	0.000
143	B	846	LYS	1	0.761	0.870	73.647	0.015	0.015	0.000	0.000	0.000	0.000
144	B	847	ILE	0	-0.058	-0.020	69.430	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	848	PRO	0	-0.025	0.000	69.319	0.001	0.001	0.000	0.000	0.000	0.000
146	B	849	GLN	0	-0.001	-0.003	69.471	0.000	0.000	0.000	0.000	0.000	0.000
147	B	850	VAL	0	0.019	0.004	70.179	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	851	ILE	0	-0.048	-0.022	68.675	0.001	0.001	0.000	0.000	0.000	0.000
149	B	852	LEU	0	0.021	0.012	71.095	0.000	0.000	0.000	0.000	0.000	0.000
150	B	853	VAL	0	-0.020	-0.004	70.354	0.001	0.001	0.000	0.000	0.000	0.000
151	B	854	SER	0	0.006	-0.029	73.322	0.000	0.000	0.000	0.000	0.000	0.000
152	B	855	HIS	0	-0.035	-0.002	76.103	0.001	0.001	0.000	0.000	0.000	0.000
153	B	856	ASP	-1	-0.767	-0.848	79.039	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	857	GLU	-1	-0.734	-0.848	80.997	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	858	GLU	-1	-0.884	-0.920	83.405	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	859	LEU	0	0.007	0.005	77.774	0.000	0.000	0.000	0.000	0.000	0.000
157	B	860	LYS	1	0.771	0.859	81.861	0.006	0.006	0.000	0.000	0.000	0.000
158	B	861	ASP	-1	-0.926	-0.958	83.733	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	862	ALA	0	0.003	0.014	81.047	0.000	0.000	0.000	0.000	0.000	0.000
160	B	863	ALA	0	-0.028	-0.007	79.893	0.000	0.000	0.000	0.000	0.000	0.000
161	B	864	ASP	-1	-0.821	-0.899	79.281	-0.010	-0.010	0.000	0.000	0.000	0.000
162	B	865	HIS	1	0.781	0.871	77.480	0.009	0.009	0.000	0.000	0.000	0.000
163	B	866	VAL	0	0.074	0.056	79.463	0.000	0.000	0.000	0.000	0.000	0.000
164	B	867	ILE	0	-0.010	-0.016	76.360	0.000	0.000	0.000	0.000	0.000	0.000
165	B	868	ARG	1	0.870	0.927	78.974	0.005	0.005	0.000	0.000	0.000	0.000
166	B	869	ILE	0	-0.005	-0.007	74.687	0.000	0.000	0.000	0.000	0.000	0.000
167	B	870	SER	0	0.021	0.019	78.945	0.000	0.000	0.000	0.000	0.000	0.000
168	B	871	LEU	0	0.012	-0.004	76.338	0.000	0.000	0.000	0.000	0.000	0.000
169	B	872	GLU	-1	-0.910	-0.957	80.183	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	873	ASN	0	-0.054	-0.037	81.425	0.000	0.000	0.000	0.000	0.000	0.000
171	B	874	GLY	0	0.004	0.009	78.883	0.000	0.000	0.000	0.000	0.000	0.000
172	B	875	SER	0	-0.018	0.001	76.362	0.000	0.000	0.000	0.000	0.000	0.000
173	B	876	SER	0	-0.005	-0.018	74.240	0.000	0.000	0.000	0.000	0.000	0.000
174	B	877	LYS	1	0.938	0.994	77.059	0.003	0.003	0.000	0.000	0.000	0.000
175	B	878	VAL	0	0.002	-0.013	76.251	0.000	0.000	0.000	0.000	0.000	0.000
176	B	879	GLU	-1	-0.918	-0.963	79.568	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	880	VAL	0	-0.032	-0.025	79.991	0.000	0.000	0.000	0.000	0.000	0.000
178	B	881	VAL	0	0.003	0.010	82.525	0.000	0.000	0.000	0.000	0.000	0.000
179	B	882	SER	0	0.012	0.010	81.861	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)