FMO DATABASE

FMODB ID: 9Y5M2

Calculation Name: 3NCX-A-Xray313

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1867121.559796
FMO2-HF: Nuclear repulsion	1794736.551869
FMO2-HF: Total energy	-72385.007927
FMO2-MP2: Total energy	-72596.540952

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:746:ACE )

Summations of interaction energy for fragment #1(A:746:ACE )

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.
0.033	1.043	-0.006	-0.439	-0.565	-0.001

Interaction energy analysis for fragmet #1(A:746:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.019

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	748	THR	0	-0.021	0.005	3.812	0.810	1.820	-0.006	-0.439	-0.565	-0.001
4	A	749	GLU	-1	-0.884	-0.953	6.407	-0.701	-0.701	0.000	0.000	0.000	0.000
5	A	750	VAL	0	-0.060	-0.015	10.091	0.029	0.029	0.000	0.000	0.000	0.000
6	A	751	THR	0	-0.025	-0.004	12.527	0.049	0.049	0.000	0.000	0.000	0.000
7	A	752	PHE	0	-0.034	-0.029	15.772	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	753	PHE	0	0.006	0.001	16.924	0.012	0.012	0.000	0.000	0.000	0.000
9	A	754	ASP	-1	-0.898	-0.940	22.156	-0.100	-0.100	0.000	0.000	0.000	0.000
10	A	755	GLU	-1	-0.957	-0.981	25.528	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	756	LEU	0	-0.071	-0.028	27.338	0.007	0.007	0.000	0.000	0.000	0.000
12	A	757	LYS	1	0.968	0.980	28.716	0.053	0.053	0.000	0.000	0.000	0.000
13	A	758	ILE	0	-0.034	-0.025	32.184	0.002	0.002	0.000	0.000	0.000	0.000
14	A	759	ASP	-1	-0.952	-0.995	34.519	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	760	ASN	0	-0.048	-0.028	36.687	0.003	0.003	0.000	0.000	0.000	0.000
16	A	761	LYS	1	0.925	0.980	39.686	0.029	0.029	0.000	0.000	0.000	0.000
17	A	762	VAL	0	0.015	0.003	39.525	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	763	ASP	-1	-0.899	-0.948	39.645	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	764	ILE	0	0.008	0.011	41.466	0.001	0.001	0.000	0.000	0.000	0.000
20	A	765	ILE	0	-0.023	-0.021	40.496	0.001	0.001	0.000	0.000	0.000	0.000
21	A	766	GLY	0	-0.031	-0.007	44.245	0.001	0.001	0.000	0.000	0.000	0.000
22	A	767	ASN	0	0.042	-0.016	47.603	0.000	0.000	0.000	0.000	0.000	0.000
23	A	768	ASN	0	-0.056	-0.012	44.104	0.000	0.000	0.000	0.000	0.000	0.000
24	A	769	VAL	0	0.042	0.040	45.402	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	770	ARG	1	0.868	0.928	38.694	0.016	0.016	0.000	0.000	0.000	0.000
26	A	771	GLY	0	0.004	-0.021	43.581	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	772	GLU	-1	-0.931	-0.945	44.399	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	773	LEU	0	-0.040	-0.016	44.960	0.001	0.001	0.000	0.000	0.000	0.000
29	A	774	PRO	0	0.038	0.025	46.556	0.000	0.000	0.000	0.000	0.000	0.000
30	A	775	ASN	0	0.036	0.006	50.253	0.000	0.000	0.000	0.000	0.000	0.000
31	A	776	ILE	0	0.003	0.030	52.649	0.000	0.000	0.000	0.000	0.000	0.000
32	A	777	TRP	0	0.019	-0.003	48.327	0.000	0.000	0.000	0.000	0.000	0.000
33	A	778	LEU	0	0.054	0.033	51.318	0.001	0.001	0.000	0.000	0.000	0.000
34	A	779	GLN	0	0.011	-0.002	50.777	0.000	0.000	0.000	0.000	0.000	0.000
35	A	780	TYR	0	-0.055	-0.034	47.975	0.001	0.001	0.000	0.000	0.000	0.000
36	A	781	GLY	0	0.004	0.030	47.770	0.001	0.001	0.000	0.000	0.000	0.000
37	A	782	GLN	0	-0.068	-0.074	42.832	0.000	0.000	0.000	0.000	0.000	0.000
38	A	783	PHE	0	0.060	0.014	41.241	0.000	0.000	0.000	0.000	0.000	0.000
39	A	784	LYS	1	0.865	0.945	34.643	0.013	0.013	0.000	0.000	0.000	0.000
40	A	785	LEU	0	0.026	0.024	36.223	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	786	LYS	1	0.943	0.977	32.155	0.028	0.028	0.000	0.000	0.000	0.000
42	A	787	ALA	0	0.014	0.018	29.996	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	788	SER	0	-0.040	-0.012	28.951	0.001	0.001	0.000	0.000	0.000	0.000
44	A	789	GLY	0	0.120	0.063	26.317	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	790	GLY	0	-0.004	-0.011	23.390	0.007	0.007	0.000	0.000	0.000	0.000
46	A	791	ASP	-1	-0.785	-0.900	19.009	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	792	GLY	0	-0.048	-0.020	20.859	0.009	0.009	0.000	0.000	0.000	0.000
48	A	793	THR	0	-0.104	-0.045	20.805	0.015	0.015	0.000	0.000	0.000	0.000
49	A	794	TYR	0	-0.003	-0.024	23.592	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	795	SER	0	-0.059	-0.012	26.718	0.007	0.007	0.000	0.000	0.000	0.000
51	A	796	TRP	0	0.032	0.005	28.840	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	797	TYR	0	0.021	0.014	32.573	0.002	0.002	0.000	0.000	0.000	0.000
53	A	798	SER	0	-0.020	-0.025	35.107	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	799	GLU	-1	-0.899	-0.954	38.857	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	800	ASN	0	0.004	-0.022	40.733	0.002	0.002	0.000	0.000	0.000	0.000
56	A	801	THR	0	0.058	0.025	41.957	0.000	0.000	0.000	0.000	0.000	0.000
57	A	802	SER	0	-0.050	-0.013	43.956	0.001	0.001	0.000	0.000	0.000	0.000
58	A	803	ILE	0	-0.009	0.018	46.412	0.001	0.001	0.000	0.000	0.000	0.000
59	A	804	ALA	0	0.033	0.013	43.448	0.001	0.001	0.000	0.000	0.000	0.000
60	A	805	THR	0	0.013	0.022	40.006	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	806	VAL	0	-0.006	0.009	35.619	0.000	0.000	0.000	0.000	0.000	0.000
62	A	807	ASP	-1	-0.795	-0.864	35.455	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	808	ALA	0	0.051	-0.001	30.138	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	809	SER	0	-0.099	-0.065	30.671	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	810	GLY	0	0.062	0.033	32.717	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	811	LYS	1	0.863	0.939	34.627	0.005	0.005	0.000	0.000	0.000	0.000
67	A	812	VAL	0	0.023	0.004	37.975	0.001	0.001	0.000	0.000	0.000	0.000
68	A	813	THR	0	-0.050	-0.024	40.486	0.002	0.002	0.000	0.000	0.000	0.000
69	A	814	LEU	0	-0.001	0.014	43.687	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	815	ASN	0	-0.019	-0.034	44.539	0.002	0.002	0.000	0.000	0.000	0.000
71	A	816	GLY	0	0.011	0.004	48.495	0.001	0.001	0.000	0.000	0.000	0.000
72	A	817	LYS	1	0.903	0.972	50.173	0.012	0.012	0.000	0.000	0.000	0.000
73	A	818	GLY	0	0.035	-0.004	50.901	0.000	0.000	0.000	0.000	0.000	0.000
74	A	819	SER	0	-0.003	-0.006	47.902	0.000	0.000	0.000	0.000	0.000	0.000
75	A	820	VAL	0	-0.013	0.002	42.504	0.000	0.000	0.000	0.000	0.000	0.000
76	A	821	VAL	0	0.017	0.013	38.863	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	822	ILE	0	0.002	0.003	36.357	0.001	0.001	0.000	0.000	0.000	0.000
78	A	823	LYS	1	0.897	0.952	33.545	0.039	0.039	0.000	0.000	0.000	0.000
79	A	824	ALA	0	0.021	0.014	30.904	0.003	0.003	0.000	0.000	0.000	0.000
80	A	825	THR	0	-0.033	-0.040	26.049	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	826	SER	0	-0.005	-0.007	23.971	0.008	0.008	0.000	0.000	0.000	0.000
82	A	827	GLY	0	0.035	0.025	20.935	0.001	0.001	0.000	0.000	0.000	0.000
83	A	828	ASP	-1	-0.813	-0.893	19.774	-0.126	-0.126	0.000	0.000	0.000	0.000
84	A	829	LYS	1	0.885	0.936	20.851	0.093	0.093	0.000	0.000	0.000	0.000
85	A	830	GLN	0	-0.015	0.010	23.723	0.009	0.009	0.000	0.000	0.000	0.000
86	A	831	THR	0	0.008	-0.005	26.504	0.010	0.010	0.000	0.000	0.000	0.000
87	A	832	VAL	0	0.016	0.022	29.985	0.000	0.000	0.000	0.000	0.000	0.000
88	A	833	SER	0	-0.037	-0.028	32.958	0.005	0.005	0.000	0.000	0.000	0.000
89	A	834	TYR	0	0.019	0.013	36.538	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	835	THR	0	-0.063	-0.029	38.911	0.002	0.002	0.000	0.000	0.000	0.000
91	A	836	ILE	0	0.007	0.005	42.233	0.000	0.000	0.000	0.000	0.000	0.000
92	A	837	LYS	1	0.951	0.965	45.025	0.026	0.026	0.000	0.000	0.000	0.000
93	A	838	ALA	0	-0.015	-0.005	48.554	0.001	0.001	0.000	0.000	0.000	0.000
94	A	839	PRO	0	0.021	0.037	51.209	0.000	0.000	0.000	0.000	0.000	0.000
95	A	840	SER	0	-0.045	-0.033	53.409	0.000	0.000	0.000	0.000	0.000	0.000
96	A	841	TYR	0	-0.042	-0.037	56.480	0.000	0.000	0.000	0.000	0.000	0.000
97	A	842	MET	0	-0.041	-0.018	52.842	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	843	ILE	0	-0.025	0.010	55.698	0.000	0.000	0.000	0.000	0.000	0.000
99	A	844	LYS	1	0.894	0.941	55.405	0.008	0.008	0.000	0.000	0.000	0.000
100	A	845	VAL	0	-0.015	-0.013	56.525	0.000	0.000	0.000	0.000	0.000	0.000
101	A	846	ASP	-1	-0.901	-0.932	57.834	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	847	LYS	1	0.923	0.952	60.430	0.002	0.002	0.000	0.000	0.000	0.000
103	A	848	GLN	0	-0.011	-0.021	62.460	0.000	0.000	0.000	0.000	0.000	0.000
104	A	849	ALA	0	-0.016	0.000	65.281	0.000	0.000	0.000	0.000	0.000	0.000
105	A	850	TYR	0	0.026	0.028	68.737	0.000	0.000	0.000	0.000	0.000	0.000
106	A	851	TYR	0	0.015	0.034	71.276	0.000	0.000	0.000	0.000	0.000	0.000
107	A	852	ALA	0	0.017	-0.007	71.897	0.000	0.000	0.000	0.000	0.000	0.000
108	A	853	ASP	-1	-0.867	-0.942	69.889	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	854	ALA	0	0.041	0.019	67.662	0.000	0.000	0.000	0.000	0.000	0.000
110	A	855	MET	0	-0.027	0.000	67.884	0.000	0.000	0.000	0.000	0.000	0.000
111	A	856	SER	0	-0.060	-0.021	69.401	0.000	0.000	0.000	0.000	0.000	0.000
112	A	857	ILE	0	0.010	-0.001	64.442	0.000	0.000	0.000	0.000	0.000	0.000
113	A	932	CYS	0	-0.048	0.004	60.792	0.000	0.000	0.000	0.000	0.000	0.000
114	A	859	LYS	1	0.958	0.968	64.847	0.006	0.006	0.000	0.000	0.000	0.000
115	A	860	ASN	0	-0.090	-0.071	67.917	0.000	0.000	0.000	0.000	0.000	0.000
116	A	861	LEU	0	0.004	0.017	63.591	0.000	0.000	0.000	0.000	0.000	0.000
117	A	862	LEU	0	-0.021	0.000	64.799	0.000	0.000	0.000	0.000	0.000	0.000
118	A	863	PRO	0	0.036	0.022	63.758	0.000	0.000	0.000	0.000	0.000	0.000
119	A	864	SER	0	-0.009	-0.013	65.509	0.000	0.000	0.000	0.000	0.000	0.000
120	A	865	THR	0	0.026	0.004	66.782	0.000	0.000	0.000	0.000	0.000	0.000
121	A	866	GLN	0	0.064	0.018	65.536	0.000	0.000	0.000	0.000	0.000	0.000
122	A	867	THR	0	0.033	0.025	63.080	0.000	0.000	0.000	0.000	0.000	0.000
123	A	868	VAL	0	-0.027	0.016	61.806	0.000	0.000	0.000	0.000	0.000	0.000
124	A	869	LEU	0	0.002	-0.002	60.439	0.000	0.000	0.000	0.000	0.000	0.000
125	A	870	SER	0	0.009	-0.015	59.439	0.000	0.000	0.000	0.000	0.000	0.000
126	A	871	ASP	-1	-0.819	-0.912	58.610	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	872	ILE	0	-0.037	-0.022	54.537	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	873	TYR	0	-0.064	-0.033	54.483	0.000	0.000	0.000	0.000	0.000	0.000
129	A	874	ASP	-1	-0.866	-0.930	54.501	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	875	SER	0	-0.078	-0.033	52.270	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	876	TRP	0	-0.108	-0.070	46.457	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	877	GLY	0	0.033	0.036	50.164	0.000	0.000	0.000	0.000	0.000	0.000
133	A	878	ALA	0	-0.021	-0.014	52.643	0.000	0.000	0.000	0.000	0.000	0.000
134	A	879	ALA	0	0.067	0.022	51.823	0.000	0.000	0.000	0.000	0.000	0.000
135	A	880	ASN	0	0.025	-0.001	51.509	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	881	LYS	1	0.915	0.974	48.099	0.004	0.004	0.000	0.000	0.000	0.000
137	A	882	TYR	0	-0.018	-0.001	46.120	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	883	SER	0	0.008	0.001	44.321	0.001	0.001	0.000	0.000	0.000	0.000
139	A	884	HIS	1	0.895	0.957	46.461	0.004	0.004	0.000	0.000	0.000	0.000
140	A	885	TYR	0	-0.022	-0.037	49.291	0.001	0.001	0.000	0.000	0.000	0.000
141	A	886	SER	0	-0.023	0.000	48.081	0.000	0.000	0.000	0.000	0.000	0.000
142	A	887	SER	0	-0.036	-0.008	50.480	0.000	0.000	0.000	0.000	0.000	0.000
143	A	888	MET	0	-0.012	0.012	53.130	0.000	0.000	0.000	0.000	0.000	0.000
144	A	889	ASN	0	0.050	0.010	55.272	0.000	0.000	0.000	0.000	0.000	0.000
145	A	890	SER	0	-0.042	-0.018	57.712	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	891	ILE	0	0.032	0.005	55.955	0.000	0.000	0.000	0.000	0.000	0.000
147	A	892	THR	0	0.014	0.019	60.510	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	893	ALA	0	0.028	0.021	62.420	0.000	0.000	0.000	0.000	0.000	0.000
149	A	894	TRP	0	0.013	-0.017	64.503	0.000	0.000	0.000	0.000	0.000	0.000
150	A	895	ILE	0	-0.004	0.024	66.438	0.000	0.000	0.000	0.000	0.000	0.000
151	A	896	LYS	1	0.929	0.960	68.774	0.006	0.006	0.000	0.000	0.000	0.000
152	A	897	GLN	0	-0.004	-0.019	71.016	0.000	0.000	0.000	0.000	0.000	0.000
153	A	898	THR	0	-0.006	-0.020	74.522	0.000	0.000	0.000	0.000	0.000	0.000
154	A	899	SER	0	0.030	0.001	76.835	0.000	0.000	0.000	0.000	0.000	0.000
155	A	900	SER	0	-0.059	-0.039	80.207	0.000	0.000	0.000	0.000	0.000	0.000
156	A	901	GLU	-1	-0.787	-0.890	75.293	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	902	GLN	0	-0.019	0.001	78.995	0.000	0.000	0.000	0.000	0.000	0.000
158	A	903	ARG	1	0.909	0.955	80.098	0.004	0.004	0.000	0.000	0.000	0.000
159	A	904	SER	0	-0.022	-0.004	81.840	0.000	0.000	0.000	0.000	0.000	0.000
160	A	905	GLY	0	0.012	0.032	80.241	0.000	0.000	0.000	0.000	0.000	0.000
161	A	906	VAL	0	-0.016	-0.014	77.388	0.000	0.000	0.000	0.000	0.000	0.000
162	A	907	SER	0	-0.043	-0.029	72.319	0.000	0.000	0.000	0.000	0.000	0.000
163	A	908	SER	0	0.020	0.021	71.476	0.000	0.000	0.000	0.000	0.000	0.000
164	A	909	THR	0	-0.062	-0.032	67.582	0.000	0.000	0.000	0.000	0.000	0.000
165	A	910	TYR	0	0.068	0.021	60.056	0.000	0.000	0.000	0.000	0.000	0.000
166	A	911	ASN	0	0.036	0.019	60.781	0.000	0.000	0.000	0.000	0.000	0.000
167	A	912	LEU	0	0.014	0.003	57.413	0.000	0.000	0.000	0.000	0.000	0.000
168	A	913	ILE	0	-0.069	-0.026	55.652	0.000	0.000	0.000	0.000	0.000	0.000
169	A	914	THR	0	0.009	-0.013	57.678	0.000	0.000	0.000	0.000	0.000	0.000
170	A	915	GLN	0	0.027	0.022	58.947	0.000	0.000	0.000	0.000	0.000	0.000
171	A	916	TYR	0	-0.024	-0.014	61.850	0.000	0.000	0.000	0.000	0.000	0.000
172	A	917	PRO	0	0.007	0.018	65.199	0.000	0.000	0.000	0.000	0.000	0.000
173	A	918	LEU	0	-0.012	-0.010	67.957	0.000	0.000	0.000	0.000	0.000	0.000
174	A	919	PRO	0	0.038	0.010	71.019	0.000	0.000	0.000	0.000	0.000	0.000
175	A	920	GLY	0	0.012	-0.003	74.198	0.000	0.000	0.000	0.000	0.000	0.000
176	A	921	VAL	0	0.000	0.021	71.754	0.000	0.000	0.000	0.000	0.000	0.000
177	A	922	ASN	0	0.055	0.023	75.045	0.000	0.000	0.000	0.000	0.000	0.000
178	A	923	VAL	0	0.040	0.020	74.896	0.000	0.000	0.000	0.000	0.000	0.000
179	A	924	ASN	0	-0.038	-0.020	74.170	0.000	0.000	0.000	0.000	0.000	0.000
180	A	925	THR	0	-0.007	-0.013	71.517	0.000	0.000	0.000	0.000	0.000	0.000
181	A	926	PRO	0	-0.002	-0.006	70.363	0.000	0.000	0.000	0.000	0.000	0.000
182	A	927	ASN	0	-0.017	-0.022	66.440	0.000	0.000	0.000	0.000	0.000	0.000
183	A	928	VAL	0	0.003	0.013	66.186	0.000	0.000	0.000	0.000	0.000	0.000
184	A	929	TYR	0	-0.004	-0.009	59.829	0.000	0.000	0.000	0.000	0.000	0.000
185	A	930	ALA	0	-0.011	-0.002	63.990	0.000	0.000	0.000	0.000	0.000	0.000
186	A	931	VAL	0	0.002	-0.007	59.867	0.000	0.000	0.000	0.000	0.000	0.000
187	A	933	VAL	0	-0.008	-0.012	60.116	0.000	0.000	0.000	0.000	0.000	0.000
188	A	934	GLU	-2	-1.707	-1.858	57.914	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:746:ACE )