FMO DATABASE

FMODB ID: 7GKVK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1864238.090473
FMO2-HF: Nuclear repulsion	1792004.341126
FMO2-HF: Total energy	-72233.749346
FMO2-MP2: Total energy	-72444.869565

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.
-2.382	-0.836	-0.023	-0.745	-0.778	0.003

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 : -0.035 / q_NPA : -0.030

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	-0.890	-0.957	3.804	-2.779	-1.233	-0.023	-0.745	-0.778	0.003
4	A	750	VAL	0	-0.061	-0.015	6.750	0.461	0.461	0.000	0.000	0.000	0.000
5	A	751	THR	0	-0.024	-0.004	9.079	-0.019	-0.019	0.000	0.000	0.000	0.000
6	A	752	PHE	0	-0.034	-0.029	12.596	0.011	0.011	0.000	0.000	0.000	0.000
7	A	753	PHE	0	0.008	0.002	14.384	0.005	0.005	0.000	0.000	0.000	0.000
8	A	754	ASP	-1	-0.899	-0.940	19.114	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	755	GLU	-1	-0.959	-0.981	22.572	0.011	0.011	0.000	0.000	0.000	0.000
10	A	756	LEU	0	-0.071	-0.029	24.845	0.000	0.000	0.000	0.000	0.000	0.000
11	A	757	LYS	1	0.968	0.980	26.101	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	758	ILE	0	-0.032	-0.025	29.633	0.003	0.003	0.000	0.000	0.000	0.000
13	A	759	ASP	-1	-0.950	-0.994	32.292	0.010	0.010	0.000	0.000	0.000	0.000
14	A	760	ASN	0	-0.048	-0.029	34.464	0.001	0.001	0.000	0.000	0.000	0.000
15	A	761	LYS	1	0.925	0.979	37.489	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	762	VAL	0	0.016	0.004	37.633	0.003	0.003	0.000	0.000	0.000	0.000
17	A	763	ASP	-1	-0.901	-0.948	38.267	0.027	0.027	0.000	0.000	0.000	0.000
18	A	764	ILE	0	0.005	0.009	40.067	0.004	0.004	0.000	0.000	0.000	0.000
19	A	765	ILE	0	-0.018	-0.020	39.727	0.000	0.000	0.000	0.000	0.000	0.000
20	A	766	GLY	0	-0.035	-0.009	43.375	0.000	0.000	0.000	0.000	0.000	0.000
21	A	767	ASN	0	0.040	-0.017	46.558	0.000	0.000	0.000	0.000	0.000	0.000
22	A	768	ASN	0	-0.050	-0.009	43.248	0.000	0.000	0.000	0.000	0.000	0.000
23	A	769	VAL	0	0.041	0.039	44.160	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	770	ARG	1	0.871	0.929	37.491	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	771	GLY	0	0.005	-0.020	41.889	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	772	GLU	-1	-0.930	-0.944	42.543	0.012	0.012	0.000	0.000	0.000	0.000
27	A	773	LEU	0	-0.035	-0.014	43.184	0.000	0.000	0.000	0.000	0.000	0.000
28	A	774	PRO	0	0.039	0.026	44.761	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	775	ASN	0	0.039	0.007	48.522	0.002	0.002	0.000	0.000	0.000	0.000
30	A	776	ILE	0	-0.002	0.025	50.802	0.001	0.001	0.000	0.000	0.000	0.000
31	A	777	TRP	0	0.024	-0.001	46.766	0.002	0.002	0.000	0.000	0.000	0.000
32	A	778	LEU	0	0.055	0.033	50.390	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	779	GLN	0	0.002	-0.007	49.777	0.000	0.000	0.000	0.000	0.000	0.000
34	A	780	TYR	0	-0.049	-0.030	47.275	0.000	0.000	0.000	0.000	0.000	0.000
35	A	781	GLY	0	0.002	0.029	47.116	0.001	0.001	0.000	0.000	0.000	0.000
36	A	782	GLN	0	-0.065	-0.072	42.083	0.001	0.001	0.000	0.000	0.000	0.000
37	A	783	PHE	0	0.057	0.012	39.789	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	784	LYS	1	0.872	0.948	34.001	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	785	LEU	0	0.025	0.023	34.619	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	786	LYS	1	0.939	0.977	30.644	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	787	ALA	0	0.018	0.019	28.096	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	788	SER	0	-0.045	-0.013	26.841	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	789	GLY	0	0.124	0.065	23.715	0.002	0.002	0.000	0.000	0.000	0.000
44	A	790	GLY	0	-0.003	-0.011	20.832	0.012	0.012	0.000	0.000	0.000	0.000
45	A	791	ASP	-1	-0.783	-0.899	17.220	0.141	0.141	0.000	0.000	0.000	0.000
46	A	792	GLY	0	-0.046	-0.020	18.953	0.017	0.017	0.000	0.000	0.000	0.000
47	A	793	THR	0	-0.104	-0.045	20.042	0.006	0.006	0.000	0.000	0.000	0.000
48	A	794	TYR	0	-0.004	-0.025	22.453	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	795	SER	0	-0.058	-0.011	25.476	0.005	0.005	0.000	0.000	0.000	0.000
50	A	796	TRP	0	0.028	0.003	27.841	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	797	TYR	0	0.027	0.017	31.451	0.002	0.002	0.000	0.000	0.000	0.000
52	A	798	SER	0	-0.026	-0.027	33.960	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	799	GLU	-1	-0.892	-0.952	37.235	0.046	0.046	0.000	0.000	0.000	0.000
54	A	800	ASN	0	0.001	-0.023	39.344	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	801	THR	0	0.064	0.028	41.314	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	802	SER	0	-0.050	-0.013	43.070	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	803	ILE	0	-0.014	0.013	45.093	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	804	ALA	0	0.025	0.009	42.196	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	805	THR	0	0.019	0.025	39.440	0.002	0.002	0.000	0.000	0.000	0.000
60	A	806	VAL	0	-0.005	0.009	34.684	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	807	ASP	-1	-0.795	-0.863	34.899	0.069	0.069	0.000	0.000	0.000	0.000
62	A	808	ALA	0	0.054	0.001	29.865	0.000	0.000	0.000	0.000	0.000	0.000
63	A	809	SER	0	-0.096	-0.063	30.080	0.001	0.001	0.000	0.000	0.000	0.000
64	A	810	GLY	0	0.063	0.034	32.123	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	811	LYS	1	0.864	0.941	33.618	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	812	VAL	0	0.021	0.003	37.141	0.003	0.003	0.000	0.000	0.000	0.000
67	A	813	THR	0	-0.049	-0.023	39.494	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	814	LEU	0	-0.002	0.012	42.868	0.001	0.001	0.000	0.000	0.000	0.000
69	A	815	ASN	0	-0.009	-0.030	43.872	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	816	GLY	0	0.011	0.004	47.638	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	817	LYS	1	0.904	0.966	48.912	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	818	GLY	0	0.036	-0.002	49.374	0.000	0.000	0.000	0.000	0.000	0.000
73	A	819	SER	0	0.004	-0.003	45.954	0.000	0.000	0.000	0.000	0.000	0.000
74	A	820	VAL	0	-0.012	0.004	40.998	0.001	0.001	0.000	0.000	0.000	0.000
75	A	821	VAL	0	0.022	0.015	37.002	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	822	ILE	0	0.000	0.003	34.793	0.003	0.003	0.000	0.000	0.000	0.000
77	A	823	LYS	1	0.897	0.952	31.755	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	824	ALA	0	0.023	0.015	29.221	0.004	0.004	0.000	0.000	0.000	0.000
79	A	825	THR	0	-0.032	-0.040	24.540	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	826	SER	0	-0.005	-0.007	21.942	0.006	0.006	0.000	0.000	0.000	0.000
81	A	827	GLY	0	0.036	0.025	19.529	0.003	0.003	0.000	0.000	0.000	0.000
82	A	828	ASP	-1	-0.813	-0.893	17.454	0.103	0.103	0.000	0.000	0.000	0.000
83	A	829	LYS	1	0.888	0.937	18.696	-0.138	-0.138	0.000	0.000	0.000	0.000
84	A	830	GLN	0	-0.013	0.011	21.348	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	831	THR	0	0.005	-0.006	24.112	0.008	0.008	0.000	0.000	0.000	0.000
86	A	832	VAL	0	0.016	0.023	27.767	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	833	SER	0	-0.035	-0.028	30.617	0.005	0.005	0.000	0.000	0.000	0.000
88	A	834	TYR	0	0.019	0.013	34.317	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	835	THR	0	-0.061	-0.028	36.791	0.001	0.001	0.000	0.000	0.000	0.000
90	A	836	ILE	0	0.006	0.005	40.419	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	837	LYS	1	0.958	0.969	43.156	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	838	ALA	0	-0.019	-0.007	46.553	0.000	0.000	0.000	0.000	0.000	0.000
93	A	839	PRO	0	0.024	0.040	49.450	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	840	SER	0	-0.031	-0.023	51.673	0.000	0.000	0.000	0.000	0.000	0.000
95	A	841	TYR	0	-0.049	-0.046	54.869	0.000	0.000	0.000	0.000	0.000	0.000
96	A	842	MET	0	-0.016	-0.008	51.717	0.001	0.001	0.000	0.000	0.000	0.000
97	A	843	ILE	0	-0.023	0.011	54.522	0.000	0.000	0.000	0.000	0.000	0.000
98	A	844	LYS	1	0.900	0.946	54.496	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	845	VAL	0	-0.009	-0.009	55.876	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	846	ASP	-1	-0.904	-0.933	57.408	0.026	0.026	0.000	0.000	0.000	0.000
101	A	847	LYS	1	0.931	0.957	60.017	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	848	GLN	0	-0.010	-0.022	62.260	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	849	ALA	0	-0.013	0.002	65.090	0.000	0.000	0.000	0.000	0.000	0.000
104	A	850	TYR	0	0.030	0.030	68.468	0.000	0.000	0.000	0.000	0.000	0.000
105	A	851	TYR	0	0.009	0.032	70.754	0.000	0.000	0.000	0.000	0.000	0.000
106	A	852	ALA	0	0.028	-0.003	71.237	0.000	0.000	0.000	0.000	0.000	0.000
107	A	853	ASP	-1	-0.868	-0.943	69.600	0.019	0.019	0.000	0.000	0.000	0.000
108	A	854	ALA	0	0.037	0.018	67.024	0.001	0.001	0.000	0.000	0.000	0.000
109	A	855	MET	0	-0.017	0.003	67.175	0.000	0.000	0.000	0.000	0.000	0.000
110	A	856	SER	0	-0.063	-0.022	68.564	0.000	0.000	0.000	0.000	0.000	0.000
111	A	857	ILE	0	0.011	0.001	63.847	0.001	0.001	0.000	0.000	0.000	0.000
112	A	858	CYS	0	-0.041	0.009	59.920	0.000	0.000	0.000	0.000	0.000	0.000
113	A	859	LYS	1	0.957	0.967	63.927	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	860	ASN	0	-0.081	-0.066	66.983	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	861	LEU	0	-0.007	0.011	62.343	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	862	LEU	0	-0.014	0.002	63.677	0.000	0.000	0.000	0.000	0.000	0.000
117	A	863	PRO	0	0.031	0.018	62.601	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	864	SER	0	-0.008	-0.013	64.322	0.000	0.000	0.000	0.000	0.000	0.000
119	A	865	THR	0	0.031	0.007	65.432	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	866	GLN	0	0.066	0.020	64.331	0.001	0.001	0.000	0.000	0.000	0.000
121	A	867	THR	0	0.039	0.028	61.501	0.000	0.000	0.000	0.000	0.000	0.000
122	A	868	VAL	0	-0.036	0.010	60.431	0.000	0.000	0.000	0.000	0.000	0.000
123	A	869	LEU	0	0.000	-0.004	59.129	0.001	0.001	0.000	0.000	0.000	0.000
124	A	870	SER	0	0.014	-0.011	58.291	0.001	0.001	0.000	0.000	0.000	0.000
125	A	871	ASP	-1	-0.817	-0.911	57.058	0.012	0.012	0.000	0.000	0.000	0.000
126	A	872	ILE	0	-0.046	-0.028	53.375	0.001	0.001	0.000	0.000	0.000	0.000
127	A	873	TYR	0	-0.063	-0.033	53.278	0.002	0.002	0.000	0.000	0.000	0.000
128	A	874	ASP	-1	-0.859	-0.927	53.342	0.013	0.013	0.000	0.000	0.000	0.000
129	A	875	SER	0	-0.081	-0.035	50.755	0.000	0.000	0.000	0.000	0.000	0.000
130	A	876	TRP	0	-0.106	-0.070	45.281	0.002	0.002	0.000	0.000	0.000	0.000
131	A	877	GLY	0	0.033	0.037	49.154	0.001	0.001	0.000	0.000	0.000	0.000
132	A	878	ALA	0	-0.017	-0.012	51.685	0.001	0.001	0.000	0.000	0.000	0.000
133	A	879	ALA	0	0.061	0.019	51.201	0.001	0.001	0.000	0.000	0.000	0.000
134	A	880	ASN	0	0.032	0.001	51.041	0.001	0.001	0.000	0.000	0.000	0.000
135	A	881	LYS	1	0.914	0.974	47.585	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	882	TYR	0	-0.020	-0.002	45.254	0.002	0.002	0.000	0.000	0.000	0.000
137	A	883	SER	0	0.009	0.001	44.192	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	884	HIS	1	0.897	0.957	46.322	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	885	TYR	0	-0.025	-0.039	49.108	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	886	SER	0	-0.021	0.001	48.093	0.000	0.000	0.000	0.000	0.000	0.000
141	A	887	SER	0	-0.034	-0.007	50.506	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	888	MET	0	-0.012	0.012	53.372	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	889	ASN	0	0.052	0.012	55.248	0.001	0.001	0.000	0.000	0.000	0.000
144	A	890	SER	0	-0.038	-0.017	57.701	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	891	ILE	0	0.034	0.006	55.623	0.001	0.001	0.000	0.000	0.000	0.000
146	A	892	THR	0	0.006	0.017	60.135	0.000	0.000	0.000	0.000	0.000	0.000
147	A	893	ALA	0	0.029	0.020	61.725	0.001	0.001	0.000	0.000	0.000	0.000
148	A	894	TRP	0	0.014	-0.015	63.839	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	895	ILE	0	-0.007	0.022	65.474	0.000	0.000	0.000	0.000	0.000	0.000
150	A	896	LYS	1	0.924	0.957	67.789	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	897	GLN	0	-0.002	-0.017	69.928	0.000	0.000	0.000	0.000	0.000	0.000
152	A	898	THR	0	-0.008	-0.020	73.471	0.000	0.000	0.000	0.000	0.000	0.000
153	A	899	SER	0	0.033	0.002	75.619	0.000	0.000	0.000	0.000	0.000	0.000
154	A	900	SER	0	-0.057	-0.038	79.008	0.000	0.000	0.000	0.000	0.000	0.000
155	A	901	GLU	-1	-0.787	-0.890	74.236	0.011	0.011	0.000	0.000	0.000	0.000
156	A	902	GLN	0	-0.017	0.001	77.948	0.000	0.000	0.000	0.000	0.000	0.000
157	A	903	ARG	1	0.909	0.955	79.129	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	904	SER	0	-0.021	-0.003	80.972	0.000	0.000	0.000	0.000	0.000	0.000
159	A	905	GLY	0	0.015	0.033	79.517	0.000	0.000	0.000	0.000	0.000	0.000
160	A	906	VAL	0	-0.015	-0.014	76.710	0.000	0.000	0.000	0.000	0.000	0.000
161	A	907	SER	0	-0.043	-0.029	71.446	0.000	0.000	0.000	0.000	0.000	0.000
162	A	908	SER	0	0.022	0.023	70.538	0.000	0.000	0.000	0.000	0.000	0.000
163	A	909	THR	0	-0.066	-0.035	66.921	0.001	0.001	0.000	0.000	0.000	0.000
164	A	910	TYR	0	0.069	0.022	59.036	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	911	ASN	0	0.030	0.017	60.291	0.002	0.002	0.000	0.000	0.000	0.000
166	A	912	LEU	0	0.015	0.002	56.670	0.000	0.000	0.000	0.000	0.000	0.000
167	A	913	ILE	0	-0.070	-0.027	55.209	0.001	0.001	0.000	0.000	0.000	0.000
168	A	914	THR	0	0.011	-0.011	57.126	0.000	0.000	0.000	0.000	0.000	0.000
169	A	915	GLN	0	0.030	0.023	58.071	0.000	0.000	0.000	0.000	0.000	0.000
170	A	916	TYR	0	-0.024	-0.014	61.036	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	917	PRO	0	0.004	0.016	64.500	0.001	0.001	0.000	0.000	0.000	0.000
172	A	918	LEU	0	-0.008	-0.008	67.118	0.000	0.000	0.000	0.000	0.000	0.000
173	A	919	PRO	0	0.035	0.010	70.287	0.000	0.000	0.000	0.000	0.000	0.000
174	A	920	GLY	0	0.017	-0.001	73.371	0.000	0.000	0.000	0.000	0.000	0.000
175	A	921	VAL	0	-0.001	0.021	71.180	0.000	0.000	0.000	0.000	0.000	0.000
176	A	922	ASN	0	0.056	0.024	74.466	0.000	0.000	0.000	0.000	0.000	0.000
177	A	923	VAL	0	0.035	0.018	74.336	0.001	0.001	0.000	0.000	0.000	0.000
178	A	924	ASN	0	-0.035	-0.020	73.734	0.001	0.001	0.000	0.000	0.000	0.000
179	A	925	THR	0	-0.005	-0.012	71.267	0.000	0.000	0.000	0.000	0.000	0.000
180	A	926	PRO	0	0.000	-0.005	70.401	0.000	0.000	0.000	0.000	0.000	0.000
181	A	927	ASN	0	-0.015	-0.021	66.386	0.000	0.000	0.000	0.000	0.000	0.000
182	A	928	VAL	0	0.004	0.013	65.875	0.000	0.000	0.000	0.000	0.000	0.000
183	A	929	TYR	0	-0.004	-0.008	59.817	0.000	0.000	0.000	0.000	0.000	0.000
184	A	930	ALA	0	-0.011	-0.002	63.564	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	931	VAL	0	0.006	-0.005	59.038	0.001	0.001	0.000	0.000	0.000	0.000
186	A	933	VAL	0	0.003	-0.002	59.118	0.001	0.001	0.000	0.000	0.000	0.000
187	A	934	GLU	-1	-0.890	-0.943	56.251	0.022	0.022	0.000	0.000	0.000	0.000

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