FMO DATABASE

FMODB ID: 664VZ

Calculation Name: 3NCX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NCX

Chain ID: A

ChEMBL ID:

UniProt ID: P43261

Base Structure: X-ray

Registration Date: 2023-03-14

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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1862547.1788
FMO2-HF: Nuclear repulsion	1790312.011644
FMO2-HF: Total energy	-72235.167156
FMO2-MP2: Total energy	-72446.216794

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(A:747:ALA)

Summations of interaction energy for fragment #1(A:747: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.
-2.117	0.048	-0.017	-1.184	-0.964	0.004

Interaction energy analysis for fragmet #1(A:747:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.004

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	A	749	GLU	-1	-0.884	-0.947	3.881	-2.083	0.082	-0.017	-1.184	-0.964	0.004
4	A	750	VAL	0	-0.054	-0.018	6.794	0.085	0.085	0.000	0.000	0.000	0.000
5	A	751	THR	0	-0.029	0.000	9.315	0.029	0.029	0.000	0.000	0.000	0.000
6	A	752	PHE	0	-0.018	-0.020	11.795	0.066	0.066	0.000	0.000	0.000	0.000
7	A	753	PHE	0	0.001	-0.005	14.815	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	754	ASP	-1	-0.878	-0.929	19.377	-0.166	-0.166	0.000	0.000	0.000	0.000
9	A	755	GLU	-1	-0.935	-0.965	22.833	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	756	LEU	0	-0.070	-0.031	25.020	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	757	LYS	1	0.918	0.950	26.329	0.089	0.089	0.000	0.000	0.000	0.000
12	A	758	ILE	0	-0.033	-0.012	29.738	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	759	ASP	-1	-0.842	-0.923	32.234	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	760	ASN	0	-0.056	-0.057	34.641	0.002	0.002	0.000	0.000	0.000	0.000
15	A	761	LYS	1	0.788	0.892	37.915	0.063	0.063	0.000	0.000	0.000	0.000
16	A	762	VAL	0	-0.039	-0.002	37.788	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	763	ASP	-1	-0.850	-0.912	37.919	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	764	ILE	0	0.014	0.004	40.103	0.002	0.002	0.000	0.000	0.000	0.000
19	A	765	ILE	0	0.022	0.001	39.513	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	766	GLY	0	-0.012	-0.004	43.399	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	767	ASN	0	0.000	-0.030	46.682	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	768	ASN	0	-0.039	-0.009	43.383	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	769	VAL	0	0.036	0.038	43.688	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	770	ARG	1	0.808	0.882	38.346	0.069	0.069	0.000	0.000	0.000	0.000
25	A	771	GLY	0	0.009	-0.009	42.059	0.000	0.000	0.000	0.000	0.000	0.000
26	A	772	GLU	-1	-0.784	-0.865	42.505	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	773	LEU	0	-0.018	-0.001	42.946	0.001	0.001	0.000	0.000	0.000	0.000
28	A	774	PRO	0	0.024	0.017	44.899	0.002	0.002	0.000	0.000	0.000	0.000
29	A	775	ASN	0	0.024	-0.004	48.683	0.002	0.002	0.000	0.000	0.000	0.000
30	A	776	ILE	0	-0.016	0.016	51.090	0.002	0.002	0.000	0.000	0.000	0.000
31	A	777	TRP	0	0.021	0.009	46.726	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	778	LEU	0	0.054	0.039	50.535	0.002	0.002	0.000	0.000	0.000	0.000
33	A	779	GLN	0	0.007	-0.018	49.925	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	780	TYR	0	-0.053	-0.029	47.238	0.000	0.000	0.000	0.000	0.000	0.000
35	A	781	GLY	0	0.012	0.030	47.326	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	782	GLN	0	-0.052	-0.054	42.263	0.000	0.000	0.000	0.000	0.000	0.000
37	A	783	PHE	0	0.028	0.006	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	784	LYS	1	0.836	0.924	33.493	0.070	0.070	0.000	0.000	0.000	0.000
39	A	785	LEU	0	0.029	0.022	34.758	0.000	0.000	0.000	0.000	0.000	0.000
40	A	786	LYS	1	0.941	0.973	29.728	0.105	0.105	0.000	0.000	0.000	0.000
41	A	787	ALA	0	0.011	0.011	28.181	0.001	0.001	0.000	0.000	0.000	0.000
42	A	788	SER	0	-0.058	-0.036	26.912	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	789	GLY	0	0.103	0.064	24.007	0.012	0.012	0.000	0.000	0.000	0.000
44	A	790	GLY	0	0.015	0.010	21.034	0.007	0.007	0.000	0.000	0.000	0.000
45	A	791	ASP	-1	-0.818	-0.905	17.088	-0.163	-0.163	0.000	0.000	0.000	0.000
46	A	792	GLY	0	-0.030	-0.002	18.895	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	793	THR	0	-0.126	-0.070	19.481	0.019	0.019	0.000	0.000	0.000	0.000
48	A	794	TYR	0	-0.022	-0.055	22.223	0.010	0.010	0.000	0.000	0.000	0.000
49	A	795	SER	0	-0.060	-0.016	25.357	0.008	0.008	0.000	0.000	0.000	0.000
50	A	796	TRP	0	0.020	-0.002	27.603	0.001	0.001	0.000	0.000	0.000	0.000
51	A	797	TYR	0	0.019	0.011	31.241	0.005	0.005	0.000	0.000	0.000	0.000
52	A	798	SER	0	-0.030	-0.040	34.034	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	799	GLU	-1	-0.813	-0.898	36.656	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	800	ASN	0	0.023	-0.004	39.551	0.003	0.003	0.000	0.000	0.000	0.000
55	A	801	THR	0	0.090	0.045	40.882	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	802	SER	0	-0.023	0.000	43.006	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	803	ILE	0	-0.078	-0.009	45.285	0.000	0.000	0.000	0.000	0.000	0.000
58	A	804	ALA	0	0.048	0.013	42.303	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	805	THR	0	0.003	0.017	39.565	0.003	0.003	0.000	0.000	0.000	0.000
60	A	806	VAL	0	0.007	0.005	34.561	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	807	ASP	-1	-0.759	-0.829	34.668	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	808	ALA	0	0.058	0.009	29.543	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	809	SER	0	-0.067	-0.052	29.741	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	810	GLY	0	0.069	0.037	31.820	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	811	LYS	1	0.824	0.901	33.329	0.046	0.046	0.000	0.000	0.000	0.000
66	A	812	VAL	0	0.009	0.004	36.871	0.004	0.004	0.000	0.000	0.000	0.000
67	A	813	THR	0	-0.038	-0.014	39.387	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	814	LEU	0	0.006	0.019	42.886	0.002	0.002	0.000	0.000	0.000	0.000
69	A	815	ASN	0	-0.027	-0.029	44.359	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	816	GLY	0	0.018	0.009	47.769	0.001	0.001	0.000	0.000	0.000	0.000
71	A	817	LYS	1	0.850	0.929	49.163	0.015	0.015	0.000	0.000	0.000	0.000
72	A	818	GLY	0	0.021	0.002	49.403	0.002	0.002	0.000	0.000	0.000	0.000
73	A	819	SER	0	0.010	0.004	46.108	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	820	VAL	0	-0.030	-0.009	41.217	0.002	0.002	0.000	0.000	0.000	0.000
75	A	821	VAL	0	-0.002	0.006	37.093	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	822	ILE	0	0.000	0.007	35.288	0.002	0.002	0.000	0.000	0.000	0.000
77	A	823	LYS	1	0.811	0.882	32.088	0.007	0.007	0.000	0.000	0.000	0.000
78	A	824	ALA	0	0.037	0.020	29.056	0.000	0.000	0.000	0.000	0.000	0.000
79	A	825	THR	0	-0.013	-0.004	24.456	0.006	0.006	0.000	0.000	0.000	0.000
80	A	826	SER	0	0.002	-0.017	21.772	0.005	0.005	0.000	0.000	0.000	0.000
81	A	827	GLY	0	0.011	0.023	19.234	0.019	0.019	0.000	0.000	0.000	0.000
82	A	828	ASP	-1	-0.781	-0.856	17.511	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	829	LYS	1	0.862	0.913	18.500	0.003	0.003	0.000	0.000	0.000	0.000
84	A	830	GLN	0	-0.004	0.023	21.324	0.025	0.025	0.000	0.000	0.000	0.000
85	A	831	THR	0	-0.005	-0.032	23.956	0.001	0.001	0.000	0.000	0.000	0.000
86	A	832	VAL	0	-0.006	0.008	27.567	0.003	0.003	0.000	0.000	0.000	0.000
87	A	833	SER	0	-0.005	-0.018	30.623	0.002	0.002	0.000	0.000	0.000	0.000
88	A	834	TYR	0	0.037	0.016	34.331	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	835	THR	0	-0.053	-0.031	37.044	0.003	0.003	0.000	0.000	0.000	0.000
90	A	836	ILE	0	0.042	0.039	40.532	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	837	LYS	1	0.919	0.946	43.070	0.028	0.028	0.000	0.000	0.000	0.000
92	A	838	ALA	0	-0.001	0.000	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	839	PRO	0	0.024	0.044	49.659	0.000	0.000	0.000	0.000	0.000	0.000
94	A	840	SER	0	0.023	0.006	51.690	0.001	0.001	0.000	0.000	0.000	0.000
95	A	841	TYR	0	-0.058	-0.042	55.087	0.002	0.002	0.000	0.000	0.000	0.000
96	A	842	MET	0	-0.005	0.002	51.935	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	843	ILE	0	-0.011	0.011	54.681	0.001	0.001	0.000	0.000	0.000	0.000
98	A	844	LYS	1	0.857	0.917	54.622	0.011	0.011	0.000	0.000	0.000	0.000
99	A	845	VAL	0	-0.014	-0.027	55.940	0.000	0.000	0.000	0.000	0.000	0.000
100	A	846	ASP	-1	-0.894	-0.937	57.098	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	847	LYS	1	0.806	0.879	59.755	0.009	0.009	0.000	0.000	0.000	0.000
102	A	848	GLN	0	0.017	0.001	62.192	0.000	0.000	0.000	0.000	0.000	0.000
103	A	849	ALA	0	-0.009	-0.006	64.850	0.001	0.001	0.000	0.000	0.000	0.000
104	A	850	TYR	0	0.029	0.044	68.057	0.000	0.000	0.000	0.000	0.000	0.000
105	A	851	TYR	0	0.022	0.024	70.518	0.000	0.000	0.000	0.000	0.000	0.000
106	A	852	ALA	0	0.035	0.004	70.998	0.000	0.000	0.000	0.000	0.000	0.000
107	A	853	ASP	-1	-0.795	-0.881	69.232	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	854	ALA	0	0.042	0.020	66.822	0.000	0.000	0.000	0.000	0.000	0.000
109	A	855	MET	0	-0.023	-0.006	66.962	0.000	0.000	0.000	0.000	0.000	0.000
110	A	856	SER	0	-0.066	-0.038	68.722	0.000	0.000	0.000	0.000	0.000	0.000
111	A	857	ILE	0	0.002	-0.004	63.513	0.000	0.000	0.000	0.000	0.000	0.000
112	A	858	CYS	0	-0.052	-0.008	59.999	0.001	0.001	0.000	0.000	0.000	0.000
113	A	859	LYS	1	0.961	0.979	63.358	0.006	0.006	0.000	0.000	0.000	0.000
114	A	860	ASN	0	-0.024	-0.026	67.068	0.000	0.000	0.000	0.000	0.000	0.000
115	A	861	LEU	0	-0.038	0.001	62.091	0.000	0.000	0.000	0.000	0.000	0.000
116	A	862	LEU	0	0.018	0.008	63.715	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	863	PRO	0	0.015	0.006	62.692	0.000	0.000	0.000	0.000	0.000	0.000
118	A	864	SER	0	-0.004	-0.009	64.603	0.000	0.000	0.000	0.000	0.000	0.000
119	A	865	THR	0	0.035	0.014	65.826	0.000	0.000	0.000	0.000	0.000	0.000
120	A	866	GLN	0	0.060	0.019	64.263	0.001	0.001	0.000	0.000	0.000	0.000
121	A	867	THR	0	0.042	0.031	61.842	0.000	0.000	0.000	0.000	0.000	0.000
122	A	868	VAL	0	-0.053	-0.008	60.675	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	869	LEU	0	-0.013	-0.009	59.022	0.000	0.000	0.000	0.000	0.000	0.000
124	A	870	SER	0	-0.005	-0.011	58.215	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	871	ASP	-1	-0.784	-0.884	57.259	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	872	ILE	0	-0.047	-0.015	53.385	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	873	TYR	0	-0.030	-0.014	53.260	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	874	ASP	-1	-0.867	-0.936	53.375	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	875	SER	0	-0.073	-0.047	50.828	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	876	TRP	0	-0.103	-0.064	45.121	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	877	GLY	0	0.021	0.039	49.083	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	878	ALA	0	-0.017	-0.008	51.470	0.002	0.002	0.000	0.000	0.000	0.000
133	A	879	ALA	0	0.061	0.010	51.342	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	880	ASN	0	-0.006	-0.015	50.899	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	881	LYS	1	0.916	0.981	47.451	0.042	0.042	0.000	0.000	0.000	0.000
136	A	882	TYR	0	-0.030	-0.028	45.091	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	883	SER	0	0.033	0.012	44.351	0.002	0.002	0.000	0.000	0.000	0.000
138	A	884	HIS	1	0.866	0.935	46.484	0.022	0.022	0.000	0.000	0.000	0.000
139	A	885	TYR	0	-0.012	-0.029	49.337	0.003	0.003	0.000	0.000	0.000	0.000
140	A	886	SER	0	0.001	-0.003	48.264	0.000	0.000	0.000	0.000	0.000	0.000
141	A	887	SER	0	-0.034	0.000	50.591	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	888	MET	0	-0.016	0.021	53.313	0.001	0.001	0.000	0.000	0.000	0.000
143	A	889	ASN	0	0.042	0.005	55.157	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	890	SER	0	-0.010	-0.005	57.645	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	891	ILE	0	0.022	0.013	55.849	0.001	0.001	0.000	0.000	0.000	0.000
146	A	892	THR	0	0.012	0.021	60.126	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	893	ALA	0	0.026	0.014	61.837	0.001	0.001	0.000	0.000	0.000	0.000
148	A	894	TRP	0	0.011	-0.020	63.979	0.000	0.000	0.000	0.000	0.000	0.000
149	A	895	ILE	0	-0.006	0.011	65.195	0.000	0.000	0.000	0.000	0.000	0.000
150	A	896	LYS	1	0.906	0.955	67.791	0.012	0.012	0.000	0.000	0.000	0.000
151	A	897	GLN	0	-0.019	0.000	69.930	0.000	0.000	0.000	0.000	0.000	0.000
152	A	898	THR	0	0.008	-0.036	73.494	0.001	0.001	0.000	0.000	0.000	0.000
153	A	899	SER	0	0.033	-0.001	75.637	0.000	0.000	0.000	0.000	0.000	0.000
154	A	900	SER	0	0.009	0.011	79.190	0.000	0.000	0.000	0.000	0.000	0.000
155	A	901	GLU	-1	-0.732	-0.818	74.090	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	902	GLN	0	-0.008	-0.005	78.116	0.000	0.000	0.000	0.000	0.000	0.000
157	A	903	ARG	1	0.855	0.912	79.212	0.011	0.011	0.000	0.000	0.000	0.000
158	A	904	SER	0	-0.021	-0.016	81.038	0.000	0.000	0.000	0.000	0.000	0.000
159	A	905	GLY	0	0.017	0.033	79.965	0.000	0.000	0.000	0.000	0.000	0.000
160	A	906	VAL	0	-0.033	-0.015	76.559	0.000	0.000	0.000	0.000	0.000	0.000
161	A	907	SER	0	-0.025	-0.029	71.302	0.000	0.000	0.000	0.000	0.000	0.000
162	A	908	SER	0	-0.004	0.000	70.376	0.000	0.000	0.000	0.000	0.000	0.000
163	A	909	THR	0	-0.073	-0.025	67.051	0.000	0.000	0.000	0.000	0.000	0.000
164	A	910	TYR	0	0.073	0.030	59.025	0.000	0.000	0.000	0.000	0.000	0.000
165	A	911	ASN	0	0.023	0.011	60.309	0.000	0.000	0.000	0.000	0.000	0.000
166	A	912	LEU	0	0.015	0.006	56.551	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	913	ILE	0	-0.075	-0.027	55.063	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	914	THR	0	0.027	-0.009	56.906	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	915	GLN	0	0.024	0.021	58.274	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	916	TYR	0	-0.019	0.000	60.975	0.000	0.000	0.000	0.000	0.000	0.000
171	A	917	PRO	0	-0.010	0.003	64.510	0.001	0.001	0.000	0.000	0.000	0.000
172	A	918	LEU	0	-0.005	-0.011	67.094	0.000	0.000	0.000	0.000	0.000	0.000
173	A	919	PRO	0	0.026	0.000	70.309	0.001	0.001	0.000	0.000	0.000	0.000
174	A	920	GLY	0	0.021	0.006	73.213	0.000	0.000	0.000	0.000	0.000	0.000
175	A	921	VAL	0	-0.009	0.013	70.983	0.000	0.000	0.000	0.000	0.000	0.000
176	A	922	ASN	0	0.047	0.017	74.300	0.001	0.001	0.000	0.000	0.000	0.000
177	A	923	VAL	0	0.016	0.008	74.451	0.000	0.000	0.000	0.000	0.000	0.000
178	A	924	ASN	0	-0.013	-0.008	73.913	0.000	0.000	0.000	0.000	0.000	0.000
179	A	925	THR	0	-0.017	-0.018	71.753	0.000	0.000	0.000	0.000	0.000	0.000
180	A	926	PRO	0	0.001	-0.002	70.127	0.000	0.000	0.000	0.000	0.000	0.000
181	A	927	ASN	0	-0.010	-0.019	66.339	0.000	0.000	0.000	0.000	0.000	0.000
182	A	928	VAL	0	-0.010	0.012	65.675	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	929	TYR	0	-0.010	-0.037	59.416	0.001	0.001	0.000	0.000	0.000	0.000
184	A	930	ALA	0	0.010	0.006	63.395	0.000	0.000	0.000	0.000	0.000	0.000
185	A	931	VAL	0	-0.002	-0.007	59.352	0.000	0.000	0.000	0.000	0.000	0.000
186	A	933	VAL	0	0.002	-0.004	59.008	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	934	GLU	-1	-0.853	-0.910	57.101	-0.011	-0.011	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:747:ALA)