FMO DATABASE

FMODB ID: LZJK9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1629136.193515
FMO2-HF: Nuclear repulsion	1558526.412994
FMO2-HF: Total energy	-70609.780521
FMO2-MP2: Total energy	-70820.017388

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.
-1.43	1.525	1.816	-1.814	-2.954	0

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 : 0.062 / q_NPA : 0.015

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	0.917	0.936	3.584	-0.424	0.871	-0.003	-0.563	-0.728	0.003
4	B	707	GLU	-1	-0.870	-0.927	2.162	-4.746	-3.642	1.819	-1.145	-1.778	-0.003
5	B	708	ASN	0	0.033	0.020	3.917	0.736	1.198	0.001	-0.100	-0.362	0.000
6	B	709	ARG	1	0.925	0.956	5.389	1.149	1.243	-0.001	-0.006	-0.086	0.000
7	B	710	GLU	-1	-0.867	-0.949	7.312	-0.396	-0.396	0.000	0.000	0.000	0.000
8	B	711	ARG	1	0.864	0.929	7.903	0.947	0.947	0.000	0.000	0.000	0.000
9	B	712	VAL	0	0.027	0.005	9.568	0.215	0.215	0.000	0.000	0.000	0.000
10	B	713	LYS	1	0.892	0.950	11.618	0.634	0.634	0.000	0.000	0.000	0.000
11	B	714	LYS	1	0.888	0.945	12.527	0.579	0.579	0.000	0.000	0.000	0.000
12	B	715	GLU	-1	-0.816	-0.896	13.869	-0.351	-0.351	0.000	0.000	0.000	0.000
13	B	716	ILE	0	0.006	0.006	15.618	0.055	0.055	0.000	0.000	0.000	0.000
14	B	717	LYS	1	0.953	0.979	17.225	0.360	0.360	0.000	0.000	0.000	0.000
15	B	718	ASP	-1	-0.906	-0.954	17.668	-0.349	-0.349	0.000	0.000	0.000	0.000
16	B	719	LEU	0	-0.001	-0.003	18.872	0.031	0.031	0.000	0.000	0.000	0.000
17	B	720	GLU	-1	-0.914	-0.954	21.758	-0.154	-0.154	0.000	0.000	0.000	0.000
18	B	721	LYS	1	0.932	0.983	21.545	0.268	0.268	0.000	0.000	0.000	0.000
19	B	722	ALA	0	-0.030	-0.020	24.143	0.016	0.016	0.000	0.000	0.000	0.000
20	B	723	LYS	1	0.917	0.960	25.765	0.138	0.138	0.000	0.000	0.000	0.000
21	B	724	ASP	-1	-0.852	-0.920	27.644	-0.134	-0.134	0.000	0.000	0.000	0.000
22	B	725	PHE	0	-0.029	-0.013	28.774	0.011	0.011	0.000	0.000	0.000	0.000
23	B	726	THR	0	-0.062	-0.049	29.166	0.011	0.011	0.000	0.000	0.000	0.000
24	B	727	GLU	-1	-0.919	-0.953	31.542	-0.096	-0.096	0.000	0.000	0.000	0.000
25	B	728	GLU	-1	-0.912	-0.961	32.453	-0.108	-0.108	0.000	0.000	0.000	0.000
26	B	729	LEU	0	-0.066	-0.030	34.247	0.008	0.008	0.000	0.000	0.000	0.000
27	B	730	ILE	0	0.018	0.006	34.659	0.007	0.007	0.000	0.000	0.000	0.000
28	B	731	GLU	-1	-0.895	-0.942	37.553	-0.060	-0.060	0.000	0.000	0.000	0.000
29	B	732	LYS	1	0.933	0.966	39.287	0.084	0.084	0.000	0.000	0.000	0.000
30	B	733	VAL	0	0.015	0.007	38.975	0.005	0.005	0.000	0.000	0.000	0.000
31	B	734	LYS	1	0.925	0.968	41.690	0.059	0.059	0.000	0.000	0.000	0.000
32	B	735	LYS	1	0.951	0.961	43.149	0.068	0.068	0.000	0.000	0.000	0.000
33	B	736	TYR	0	0.006	0.001	44.333	0.002	0.002	0.000	0.000	0.000	0.000
34	B	737	LYS	1	0.943	0.966	44.119	0.052	0.052	0.000	0.000	0.000	0.000
35	B	738	ALA	0	-0.029	-0.001	47.408	0.002	0.002	0.000	0.000	0.000	0.000
36	B	739	LEU	0	0.066	0.029	49.040	0.002	0.002	0.000	0.000	0.000	0.000
37	B	740	ALA	0	-0.009	0.000	49.221	0.002	0.002	0.000	0.000	0.000	0.000
38	B	741	ARG	1	0.896	0.954	51.202	0.037	0.037	0.000	0.000	0.000	0.000
39	B	742	GLU	-1	-0.918	-0.966	53.297	-0.037	-0.037	0.000	0.000	0.000	0.000
40	B	743	ALA	0	0.011	0.021	54.252	0.002	0.002	0.000	0.000	0.000	0.000
41	B	744	ALA	0	-0.003	0.005	54.571	0.001	0.001	0.000	0.000	0.000	0.000
42	B	745	LEU	0	-0.023	-0.027	56.520	0.002	0.002	0.000	0.000	0.000	0.000
43	B	746	SER	0	0.007	0.002	59.070	0.001	0.001	0.000	0.000	0.000	0.000
44	B	747	LYS	1	0.977	1.001	59.250	0.031	0.031	0.000	0.000	0.000	0.000
45	B	748	ILE	0	-0.014	-0.019	58.794	0.001	0.001	0.000	0.000	0.000	0.000
46	B	749	GLY	0	0.017	0.000	62.348	0.001	0.001	0.000	0.000	0.000	0.000
47	B	750	GLU	-1	-0.936	-0.956	63.398	-0.028	-0.028	0.000	0.000	0.000	0.000
48	B	751	LEU	0	-0.046	-0.025	62.333	0.001	0.001	0.000	0.000	0.000	0.000
49	B	752	ALA	0	0.010	-0.001	66.353	0.001	0.001	0.000	0.000	0.000	0.000
50	B	753	SER	0	-0.038	-0.028	68.204	0.001	0.001	0.000	0.000	0.000	0.000
51	B	754	GLU	-1	-0.902	-0.956	69.966	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	755	ILE	0	0.046	0.040	68.042	0.001	0.001	0.000	0.000	0.000	0.000
53	B	756	PHE	0	-0.024	-0.027	72.059	0.001	0.001	0.000	0.000	0.000	0.000
54	B	757	ALA	0	0.023	0.028	73.889	0.001	0.001	0.000	0.000	0.000	0.000
55	B	758	GLU	-1	-0.809	-0.903	74.148	-0.018	-0.018	0.000	0.000	0.000	0.000
56	B	759	PHE	0	-0.072	-0.051	72.892	0.001	0.001	0.000	0.000	0.000	0.000
57	B	760	THR	0	-0.111	-0.069	77.565	0.001	0.001	0.000	0.000	0.000	0.000
58	B	761	GLU	-1	-0.920	-0.957	79.859	-0.014	-0.014	0.000	0.000	0.000	0.000
59	B	762	GLY	0	-0.014	-0.008	79.522	0.000	0.000	0.000	0.000	0.000	0.000
60	B	763	LYS	1	0.790	0.906	80.504	0.015	0.015	0.000	0.000	0.000	0.000
61	B	764	TYR	0	-0.030	-0.034	76.131	0.000	0.000	0.000	0.000	0.000	0.000
62	B	765	SER	0	0.022	0.007	75.516	0.000	0.000	0.000	0.000	0.000	0.000
63	B	766	GLU	-1	-0.904	-0.948	70.000	-0.025	-0.025	0.000	0.000	0.000	0.000
64	B	767	VAL	0	-0.034	-0.016	68.090	0.001	0.001	0.000	0.000	0.000	0.000
65	B	768	VAL	0	-0.027	-0.012	66.159	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	769	VAL	0	0.014	0.003	61.712	0.001	0.001	0.000	0.000	0.000	0.000
67	B	770	ARG	1	0.829	0.898	61.518	0.026	0.026	0.000	0.000	0.000	0.000
68	B	771	ALA	0	-0.005	-0.003	56.617	0.001	0.001	0.000	0.000	0.000	0.000
69	B	772	GLU	-1	-0.871	-0.940	57.810	-0.029	-0.029	0.000	0.000	0.000	0.000
70	B	773	GLU	-1	-0.897	-0.962	52.513	-0.038	-0.038	0.000	0.000	0.000	0.000
71	B	774	ASN	0	-0.038	-0.025	54.952	0.001	0.001	0.000	0.000	0.000	0.000
72	B	775	LYS	1	0.876	0.949	56.230	0.028	0.028	0.000	0.000	0.000	0.000
73	B	776	VAL	0	0.026	0.010	59.083	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	777	ARG	1	0.858	0.947	61.243	0.027	0.027	0.000	0.000	0.000	0.000
75	B	778	LEU	0	0.036	0.009	64.483	0.000	0.000	0.000	0.000	0.000	0.000
76	B	779	PHE	0	-0.043	-0.026	66.688	0.001	0.001	0.000	0.000	0.000	0.000
77	B	780	VAL	0	0.044	0.037	70.329	0.000	0.000	0.000	0.000	0.000	0.000
78	B	781	VAL	0	0.011	0.020	72.444	0.000	0.000	0.000	0.000	0.000	0.000
79	B	782	TRP	0	-0.006	-0.005	74.952	0.000	0.000	0.000	0.000	0.000	0.000
80	B	783	GLU	-1	-0.929	-0.980	78.669	-0.017	-0.017	0.000	0.000	0.000	0.000
81	B	784	GLY	0	0.005	0.007	77.041	0.000	0.000	0.000	0.000	0.000	0.000
82	B	785	LYS	1	0.904	0.949	75.464	0.018	0.018	0.000	0.000	0.000	0.000
83	B	786	GLU	-1	-0.764	-0.864	69.081	-0.024	-0.024	0.000	0.000	0.000	0.000
84	B	787	ARG	1	0.884	0.956	73.292	0.018	0.018	0.000	0.000	0.000	0.000
85	B	788	PRO	0	0.019	0.019	72.150	0.000	0.000	0.000	0.000	0.000	0.000
86	B	789	LEU	0	0.115	0.035	69.615	0.001	0.001	0.000	0.000	0.000	0.000
87	B	790	THR	0	-0.075	-0.033	73.797	0.000	0.000	0.000	0.000	0.000	0.000
88	B	791	PHE	0	0.000	0.003	76.504	0.001	0.001	0.000	0.000	0.000	0.000
89	B	792	LEU	0	-0.022	0.009	74.975	0.000	0.000	0.000	0.000	0.000	0.000
90	B	793	SER	0	0.018	0.009	78.857	0.000	0.000	0.000	0.000	0.000	0.000
91	B	794	GLY	0	0.021	-0.010	79.258	0.000	0.000	0.000	0.000	0.000	0.000
92	B	795	GLY	0	0.065	0.012	78.485	0.000	0.000	0.000	0.000	0.000	0.000
93	B	796	GLU	-1	-0.838	-0.930	78.241	-0.016	-0.016	0.000	0.000	0.000	0.000
94	B	797	ARG	1	0.888	0.957	74.922	0.015	0.015	0.000	0.000	0.000	0.000
95	B	798	ILE	0	-0.005	0.009	73.663	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	799	ALA	0	0.035	0.031	73.546	0.000	0.000	0.000	0.000	0.000	0.000
97	B	800	LEU	0	0.026	0.012	70.767	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	801	GLY	0	-0.025	-0.012	69.405	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	802	LEU	0	0.006	0.004	68.648	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	803	ALA	0	0.044	0.014	69.166	0.000	0.000	0.000	0.000	0.000	0.000
101	B	804	PHE	0	-0.001	-0.004	62.276	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	805	ARG	1	0.897	0.949	61.005	0.021	0.021	0.000	0.000	0.000	0.000
103	B	806	LEU	0	0.025	0.002	64.394	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	807	ALA	0	0.045	0.034	64.623	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	808	MET	0	-0.068	-0.035	60.542	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	809	SER	0	-0.024	-0.012	60.238	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	810	LEU	0	0.039	0.029	61.010	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	811	TYR	0	-0.051	-0.016	53.978	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	812	LEU	0	-0.079	-0.043	54.646	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	813	ALA	0	-0.009	-0.008	56.546	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	814	GLY	0	-0.021	0.000	58.925	0.000	0.000	0.000	0.000	0.000	0.000
112	B	815	GLU	-1	-0.953	-0.990	60.581	-0.022	-0.022	0.000	0.000	0.000	0.000
113	B	816	ILE	0	-0.034	-0.029	63.355	0.000	0.000	0.000	0.000	0.000	0.000
114	B	817	SER	0	0.026	0.025	64.042	0.001	0.001	0.000	0.000	0.000	0.000
115	B	818	LEU	0	-0.002	-0.009	64.292	0.001	0.001	0.000	0.000	0.000	0.000
116	B	819	LEU	0	-0.022	-0.004	65.576	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	820	ILE	0	0.002	0.000	64.876	0.001	0.001	0.000	0.000	0.000	0.000
118	B	821	LEU	0	-0.048	-0.033	67.095	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	822	ASP	-1	-0.914	-0.965	67.747	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	823	GLU	-1	-0.879	-0.948	69.616	-0.012	-0.012	0.000	0.000	0.000	0.000
121	B	824	PRO	0	-0.032	-0.009	72.249	0.000	0.000	0.000	0.000	0.000	0.000
122	B	825	THR	0	-0.047	-0.054	73.223	0.000	0.000	0.000	0.000	0.000	0.000
123	B	826	PRO	0	0.017	0.041	72.865	0.001	0.001	0.000	0.000	0.000	0.000
124	B	827	TYR	0	-0.053	-0.056	73.749	0.000	0.000	0.000	0.000	0.000	0.000
125	B	828	LEU	0	0.057	0.015	79.077	0.000	0.000	0.000	0.000	0.000	0.000
126	B	829	ASP	-1	-0.846	-0.894	81.728	-0.012	-0.012	0.000	0.000	0.000	0.000
127	B	830	GLU	-1	-0.763	-0.899	83.594	-0.011	-0.011	0.000	0.000	0.000	0.000
128	B	831	GLU	-1	-0.887	-0.927	82.727	-0.013	-0.013	0.000	0.000	0.000	0.000
129	B	832	ARG	1	0.813	0.885	77.033	0.013	0.013	0.000	0.000	0.000	0.000
130	B	833	ARG	1	0.747	0.855	80.636	0.011	0.011	0.000	0.000	0.000	0.000
131	B	834	ARG	1	0.945	0.971	81.798	0.010	0.010	0.000	0.000	0.000	0.000
132	B	835	LYS	1	0.943	0.978	80.739	0.014	0.014	0.000	0.000	0.000	0.000
133	B	836	LEU	0	-0.012	-0.002	75.461	0.000	0.000	0.000	0.000	0.000	0.000
134	B	837	ILE	0	0.077	-0.002	78.801	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	838	THR	0	-0.024	0.015	80.523	0.000	0.000	0.000	0.000	0.000	0.000
136	B	839	ILE	0	-0.059	-0.025	76.136	0.000	0.000	0.000	0.000	0.000	0.000
137	B	840	MET	0	-0.099	-0.038	74.866	0.000	0.000	0.000	0.000	0.000	0.000
138	B	841	GLU	-1	-0.927	-0.967	77.779	-0.013	-0.013	0.000	0.000	0.000	0.000
139	B	842	ARG	1	0.916	0.974	79.683	0.014	0.014	0.000	0.000	0.000	0.000
140	B	843	TYR	0	-0.038	-0.026	69.886	0.000	0.000	0.000	0.000	0.000	0.000
141	B	844	LEU	0	0.011	-0.008	72.566	0.000	0.000	0.000	0.000	0.000	0.000
142	B	845	LYS	1	0.912	0.977	74.765	0.013	0.013	0.000	0.000	0.000	0.000
143	B	846	LYS	1	0.810	0.916	73.696	0.018	0.018	0.000	0.000	0.000	0.000
144	B	847	ILE	0	-0.060	-0.015	69.397	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	848	PRO	0	-0.030	0.000	69.186	0.001	0.001	0.000	0.000	0.000	0.000
146	B	849	GLN	0	0.003	-0.004	69.398	0.000	0.000	0.000	0.000	0.000	0.000
147	B	850	VAL	0	0.033	0.014	70.136	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	851	ILE	0	-0.047	-0.023	68.691	0.001	0.001	0.000	0.000	0.000	0.000
149	B	852	LEU	0	0.009	0.003	71.036	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	853	VAL	0	-0.009	0.002	70.411	0.001	0.001	0.000	0.000	0.000	0.000
151	B	854	SER	0	0.040	0.025	73.253	0.000	0.000	0.000	0.000	0.000	0.000
152	B	855	HIS	0	-0.001	0.010	76.030	0.001	0.001	0.000	0.000	0.000	0.000
153	B	856	ASP	-1	-0.742	-0.843	78.986	-0.011	-0.011	0.000	0.000	0.000	0.000
154	B	857	GLU	-1	-0.719	-0.851	80.925	-0.009	-0.009	0.000	0.000	0.000	0.000
155	B	858	GLU	-1	-0.898	-0.927	83.415	-0.011	-0.011	0.000	0.000	0.000	0.000
156	B	859	LEU	0	0.008	0.001	77.687	0.000	0.000	0.000	0.000	0.000	0.000
157	B	860	LYS	1	0.757	0.853	81.804	0.009	0.009	0.000	0.000	0.000	0.000
158	B	861	ASP	-1	-0.891	-0.940	83.673	-0.010	-0.010	0.000	0.000	0.000	0.000
159	B	862	ALA	0	-0.046	-0.007	81.003	0.000	0.000	0.000	0.000	0.000	0.000
160	B	863	ALA	0	-0.042	-0.012	79.781	0.000	0.000	0.000	0.000	0.000	0.000
161	B	864	ASP	-1	-0.878	-0.943	79.233	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	865	HIS	1	0.785	0.865	78.114	0.011	0.011	0.000	0.000	0.000	0.000
163	B	866	VAL	0	0.066	0.051	79.405	0.000	0.000	0.000	0.000	0.000	0.000
164	B	867	ILE	0	-0.005	-0.015	76.285	0.000	0.000	0.000	0.000	0.000	0.000
165	B	868	ARG	1	0.845	0.913	78.902	0.008	0.008	0.000	0.000	0.000	0.000
166	B	869	ILE	0	0.002	-0.002	74.689	0.000	0.000	0.000	0.000	0.000	0.000
167	B	870	SER	0	0.007	0.010	78.863	0.000	0.000	0.000	0.000	0.000	0.000
168	B	871	LEU	0	0.007	-0.004	76.300	0.000	0.000	0.000	0.000	0.000	0.000
169	B	872	GLU	-1	-0.911	-0.955	80.088	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	873	ASN	0	-0.049	-0.030	81.327	0.000	0.000	0.000	0.000	0.000	0.000
171	B	874	GLY	0	-0.003	0.005	78.776	0.000	0.000	0.000	0.000	0.000	0.000
172	B	875	SER	0	-0.036	-0.010	76.085	0.000	0.000	0.000	0.000	0.000	0.000
173	B	876	SER	0	0.013	-0.008	74.196	0.000	0.000	0.000	0.000	0.000	0.000
174	B	877	LYS	1	0.956	0.998	76.967	0.006	0.006	0.000	0.000	0.000	0.000
175	B	878	VAL	0	0.001	-0.014	76.245	0.000	0.000	0.000	0.000	0.000	0.000
176	B	879	GLU	-1	-0.922	-0.963	79.488	-0.007	-0.007	0.000	0.000	0.000	0.000
177	B	880	VAL	0	-0.042	-0.026	79.976	0.000	0.000	0.000	0.000	0.000	0.000
178	B	881	VAL	0	0.013	0.015	82.457	0.000	0.000	0.000	0.000	0.000	0.000
179	B	882	SER	0	0.031	0.027	81.803	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)