FMO DATABASE

FMODB ID: 22M3R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1863782.08329
FMO2-HF: Nuclear repulsion	1791547.385007
FMO2-HF: Total energy	-72234.698283
FMO2-MP2: Total energy	-72445.768624

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.
-3.009	-0.568	-0.027	-1.315	-1.1	0.007

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 : -0.001 / q_NPA : 0.001

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	-0.950	3.804	-3.027	-0.586	-0.027	-1.315	-1.100	0.007
4	A	750	VAL	0	-0.064	-0.022	6.768	0.212	0.212	0.000	0.000	0.000	0.000
5	A	751	THR	0	-0.024	-0.003	9.096	0.007	0.007	0.000	0.000	0.000	0.000
6	A	752	PHE	0	-0.032	-0.029	12.344	0.053	0.053	0.000	0.000	0.000	0.000
7	A	753	PHE	0	-0.001	0.003	14.608	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	754	ASP	-1	-0.886	-0.936	19.126	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	755	GLU	-1	-0.960	-0.982	22.584	-0.081	-0.081	0.000	0.000	0.000	0.000
10	A	756	LEU	0	-0.069	-0.033	24.795	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	757	LYS	1	0.955	0.975	26.109	0.087	0.087	0.000	0.000	0.000	0.000
12	A	758	ILE	0	-0.038	-0.026	29.642	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	759	ASP	-1	-0.890	-0.959	32.298	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	760	ASN	0	-0.061	-0.039	34.470	0.003	0.003	0.000	0.000	0.000	0.000
15	A	761	LYS	1	0.787	0.894	37.532	0.062	0.062	0.000	0.000	0.000	0.000
16	A	762	VAL	0	-0.027	-0.015	37.637	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	763	ASP	-1	-0.857	-0.913	38.060	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	764	ILE	0	-0.003	0.007	40.067	0.002	0.002	0.000	0.000	0.000	0.000
19	A	765	ILE	0	-0.004	-0.014	39.575	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	766	GLY	0	-0.032	-0.006	43.371	0.000	0.000	0.000	0.000	0.000	0.000
21	A	767	ASN	0	0.027	-0.022	46.566	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	768	ASN	0	-0.048	-0.010	43.160	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	769	VAL	0	0.029	0.030	44.161	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	770	ARG	1	0.824	0.897	37.936	0.067	0.067	0.000	0.000	0.000	0.000
25	A	771	GLY	0	0.033	-0.002	41.892	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	772	GLU	-1	-0.794	-0.868	42.546	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	773	LEU	0	-0.029	-0.004	43.119	0.001	0.001	0.000	0.000	0.000	0.000
28	A	774	PRO	0	0.028	0.021	44.763	0.001	0.001	0.000	0.000	0.000	0.000
29	A	775	ASN	0	0.029	0.000	48.524	0.002	0.002	0.000	0.000	0.000	0.000
30	A	776	ILE	0	-0.018	0.017	50.805	0.002	0.002	0.000	0.000	0.000	0.000
31	A	777	TRP	0	0.030	0.001	46.611	0.000	0.000	0.000	0.000	0.000	0.000
32	A	778	LEU	0	0.051	0.037	50.398	0.002	0.002	0.000	0.000	0.000	0.000
33	A	779	GLN	0	-0.012	-0.024	49.773	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	780	TYR	0	-0.040	-0.021	47.244	0.000	0.000	0.000	0.000	0.000	0.000
35	A	781	GLY	0	0.003	0.030	47.110	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	782	GLN	0	-0.057	-0.066	42.082	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	783	PHE	0	0.062	0.013	39.634	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	784	LYS	1	0.838	0.929	33.309	0.064	0.064	0.000	0.000	0.000	0.000
39	A	785	LEU	0	0.020	0.023	34.665	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	786	LYS	1	0.952	0.978	30.417	0.096	0.096	0.000	0.000	0.000	0.000
41	A	787	ALA	0	0.008	0.016	28.133	0.002	0.002	0.000	0.000	0.000	0.000
42	A	788	SER	0	-0.049	-0.026	26.839	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	789	GLY	0	0.121	0.068	23.722	0.011	0.011	0.000	0.000	0.000	0.000
44	A	790	GLY	0	0.011	0.009	20.839	0.008	0.008	0.000	0.000	0.000	0.000
45	A	791	ASP	-1	-0.795	-0.889	17.138	-0.152	-0.152	0.000	0.000	0.000	0.000
46	A	792	GLY	0	-0.041	-0.017	18.956	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	793	THR	0	-0.112	-0.054	19.988	0.021	0.021	0.000	0.000	0.000	0.000
48	A	794	TYR	0	-0.011	-0.043	22.448	0.010	0.010	0.000	0.000	0.000	0.000
49	A	795	SER	0	-0.049	-0.012	25.473	0.008	0.008	0.000	0.000	0.000	0.000
50	A	796	TRP	0	0.014	0.002	27.835	0.002	0.002	0.000	0.000	0.000	0.000
51	A	797	TYR	0	0.021	0.014	31.447	0.006	0.006	0.000	0.000	0.000	0.000
52	A	798	SER	0	-0.014	-0.020	33.956	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	799	GLU	-1	-0.840	-0.910	37.075	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	800	ASN	0	0.025	-0.009	39.342	0.003	0.003	0.000	0.000	0.000	0.000
55	A	801	THR	0	0.077	0.037	40.988	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	802	SER	0	-0.014	0.003	43.064	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	803	ILE	0	-0.067	-0.011	45.107	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	804	ALA	0	0.047	0.022	42.195	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	805	THR	0	0.021	0.018	39.622	0.003	0.003	0.000	0.000	0.000	0.000
60	A	806	VAL	0	-0.004	0.006	34.765	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	807	ASP	-1	-0.751	-0.830	34.966	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	808	ALA	0	0.058	0.009	29.909	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	809	SER	0	-0.077	-0.060	30.072	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	810	GLY	0	0.082	0.038	32.115	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	811	LYS	1	0.815	0.909	33.614	0.039	0.039	0.000	0.000	0.000	0.000
66	A	812	VAL	0	0.019	0.001	37.136	0.004	0.004	0.000	0.000	0.000	0.000
67	A	813	THR	0	-0.045	-0.019	39.490	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	814	LEU	0	0.000	0.018	42.862	0.002	0.002	0.000	0.000	0.000	0.000
69	A	815	ASN	0	-0.035	-0.034	44.151	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	816	GLY	0	0.005	0.002	47.633	0.001	0.001	0.000	0.000	0.000	0.000
71	A	817	LYS	1	0.844	0.937	48.909	0.013	0.013	0.000	0.000	0.000	0.000
72	A	818	GLY	0	0.033	0.004	49.363	0.002	0.002	0.000	0.000	0.000	0.000
73	A	819	SER	0	0.017	0.001	45.859	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	820	VAL	0	-0.023	-0.004	40.970	0.002	0.002	0.000	0.000	0.000	0.000
75	A	821	VAL	0	0.000	0.005	37.003	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	822	ILE	0	0.002	0.002	34.894	0.002	0.002	0.000	0.000	0.000	0.000
77	A	823	LYS	1	0.837	0.907	31.805	0.004	0.004	0.000	0.000	0.000	0.000
78	A	824	ALA	0	0.021	0.015	29.203	0.001	0.001	0.000	0.000	0.000	0.000
79	A	825	THR	0	-0.006	-0.018	24.568	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	826	SER	0	-0.034	-0.043	21.572	0.006	0.006	0.000	0.000	0.000	0.000
81	A	827	GLY	0	0.040	0.028	19.540	0.018	0.018	0.000	0.000	0.000	0.000
82	A	828	ASP	-1	-0.795	-0.863	17.472	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	829	LYS	1	0.890	0.938	18.699	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	830	GLN	0	0.000	0.024	21.076	0.016	0.016	0.000	0.000	0.000	0.000
85	A	831	THR	0	-0.010	-0.029	24.118	0.003	0.003	0.000	0.000	0.000	0.000
86	A	832	VAL	0	0.001	0.014	27.771	0.001	0.001	0.000	0.000	0.000	0.000
87	A	833	SER	0	-0.014	-0.024	30.623	0.003	0.003	0.000	0.000	0.000	0.000
88	A	834	TYR	0	0.019	0.013	34.322	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	835	THR	0	-0.062	-0.034	36.795	0.004	0.004	0.000	0.000	0.000	0.000
90	A	836	ILE	0	0.002	0.006	40.383	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	837	LYS	1	0.949	0.969	43.158	0.027	0.027	0.000	0.000	0.000	0.000
92	A	838	ALA	0	-0.007	0.001	46.556	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	839	PRO	0	0.037	0.044	49.452	0.000	0.000	0.000	0.000	0.000	0.000
94	A	840	SER	0	0.011	0.001	51.675	0.001	0.001	0.000	0.000	0.000	0.000
95	A	841	TYR	0	-0.034	-0.033	54.865	0.002	0.002	0.000	0.000	0.000	0.000
96	A	842	MET	0	-0.021	-0.004	51.586	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	843	ILE	0	-0.018	0.003	54.520	0.001	0.001	0.000	0.000	0.000	0.000
98	A	844	LYS	1	0.856	0.913	54.638	0.009	0.009	0.000	0.000	0.000	0.000
99	A	845	VAL	0	-0.027	-0.023	55.852	0.000	0.000	0.000	0.000	0.000	0.000
100	A	846	ASP	-1	-0.893	-0.931	57.400	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	847	LYS	1	0.866	0.928	60.008	0.006	0.006	0.000	0.000	0.000	0.000
102	A	848	GLN	0	-0.004	-0.018	62.251	0.000	0.000	0.000	0.000	0.000	0.000
103	A	849	ALA	0	-0.030	-0.010	65.057	0.001	0.001	0.000	0.000	0.000	0.000
104	A	850	TYR	0	0.033	0.033	68.459	0.000	0.000	0.000	0.000	0.000	0.000
105	A	851	TYR	0	0.024	0.026	70.612	0.000	0.000	0.000	0.000	0.000	0.000
106	A	852	ALA	0	0.035	0.002	71.231	0.000	0.000	0.000	0.000	0.000	0.000
107	A	853	ASP	-1	-0.809	-0.912	69.424	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	854	ALA	0	0.034	0.011	67.026	0.000	0.000	0.000	0.000	0.000	0.000
109	A	855	MET	0	-0.030	-0.006	67.169	0.000	0.000	0.000	0.000	0.000	0.000
110	A	856	SER	0	-0.038	-0.006	68.559	0.000	0.000	0.000	0.000	0.000	0.000
111	A	857	ILE	0	0.005	0.003	63.931	0.000	0.000	0.000	0.000	0.000	0.000
112	A	858	CYS	0	-0.056	-0.004	59.956	0.000	0.000	0.000	0.000	0.000	0.000
113	A	859	LYS	1	0.957	0.968	63.510	0.004	0.004	0.000	0.000	0.000	0.000
114	A	860	ASN	0	-0.068	-0.057	66.979	0.000	0.000	0.000	0.000	0.000	0.000
115	A	861	LEU	0	-0.006	0.011	62.325	0.000	0.000	0.000	0.000	0.000	0.000
116	A	862	LEU	0	-0.011	0.005	63.674	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	863	PRO	0	0.032	0.019	62.517	0.000	0.000	0.000	0.000	0.000	0.000
118	A	864	SER	0	-0.011	-0.016	64.320	0.000	0.000	0.000	0.000	0.000	0.000
119	A	865	THR	0	0.032	0.007	65.431	0.000	0.000	0.000	0.000	0.000	0.000
120	A	866	GLN	0	0.070	0.020	64.450	0.001	0.001	0.000	0.000	0.000	0.000
121	A	867	THR	0	0.039	0.033	61.717	0.000	0.000	0.000	0.000	0.000	0.000
122	A	868	VAL	0	-0.041	0.006	60.452	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	869	LEU	0	-0.008	-0.006	59.128	0.000	0.000	0.000	0.000	0.000	0.000
124	A	870	SER	0	0.014	-0.009	58.289	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	871	ASP	-1	-0.827	-0.921	57.116	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	872	ILE	0	-0.037	-0.020	53.540	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	873	TYR	0	-0.061	-0.035	53.276	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	874	ASP	-1	-0.855	-0.927	53.341	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	875	SER	0	-0.089	-0.038	50.819	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	876	TRP	0	-0.096	-0.070	45.313	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	877	GLY	0	0.046	0.052	49.152	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	878	ALA	0	-0.016	-0.013	51.682	0.002	0.002	0.000	0.000	0.000	0.000
133	A	879	ALA	0	0.062	0.018	51.195	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	880	ASN	0	0.006	-0.012	51.025	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	881	LYS	1	0.917	0.976	47.520	0.038	0.038	0.000	0.000	0.000	0.000
136	A	882	TYR	0	-0.032	-0.019	45.320	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	883	SER	0	0.018	0.008	44.032	0.002	0.002	0.000	0.000	0.000	0.000
138	A	884	HIS	1	0.876	0.941	46.174	0.017	0.017	0.000	0.000	0.000	0.000
139	A	885	TYR	0	-0.024	-0.044	49.032	0.003	0.003	0.000	0.000	0.000	0.000
140	A	886	SER	0	-0.007	0.010	47.836	0.000	0.000	0.000	0.000	0.000	0.000
141	A	887	SER	0	-0.022	0.000	50.227	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	888	MET	0	-0.022	0.017	52.993	0.000	0.000	0.000	0.000	0.000	0.000
143	A	889	ASN	0	0.052	0.013	54.968	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	890	SER	0	-0.019	-0.006	57.394	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	891	ILE	0	0.028	0.005	55.723	0.001	0.001	0.000	0.000	0.000	0.000
146	A	892	THR	0	0.007	0.016	60.083	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	893	ALA	0	0.031	0.025	61.704	0.001	0.001	0.000	0.000	0.000	0.000
148	A	894	TRP	0	0.021	-0.014	63.833	0.000	0.000	0.000	0.000	0.000	0.000
149	A	895	ILE	0	0.001	0.013	65.058	0.000	0.000	0.000	0.000	0.000	0.000
150	A	896	LYS	1	0.913	0.960	67.786	0.011	0.011	0.000	0.000	0.000	0.000
151	A	897	GLN	0	-0.021	-0.002	69.925	0.000	0.000	0.000	0.000	0.000	0.000
152	A	898	THR	0	-0.008	-0.044	73.468	0.001	0.001	0.000	0.000	0.000	0.000
153	A	899	SER	0	0.046	0.003	75.617	0.000	0.000	0.000	0.000	0.000	0.000
154	A	900	SER	0	-0.036	-0.016	78.979	0.000	0.000	0.000	0.000	0.000	0.000
155	A	901	GLU	-1	-0.733	-0.852	74.323	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	902	GLN	0	-0.020	-0.006	78.017	0.000	0.000	0.000	0.000	0.000	0.000
157	A	903	ARG	1	0.865	0.933	79.125	0.010	0.010	0.000	0.000	0.000	0.000
158	A	904	SER	0	-0.013	-0.001	81.106	0.000	0.000	0.000	0.000	0.000	0.000
159	A	905	GLY	0	0.006	0.030	79.512	0.000	0.000	0.000	0.000	0.000	0.000
160	A	906	VAL	0	-0.022	-0.021	76.704	0.000	0.000	0.000	0.000	0.000	0.000
161	A	907	SER	0	-0.016	-0.025	71.433	0.000	0.000	0.000	0.000	0.000	0.000
162	A	908	SER	0	-0.009	0.011	70.545	0.000	0.000	0.000	0.000	0.000	0.000
163	A	909	THR	0	-0.067	-0.029	66.930	0.000	0.000	0.000	0.000	0.000	0.000
164	A	910	TYR	0	0.075	0.026	59.134	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	911	ASN	0	0.012	0.011	60.344	0.000	0.000	0.000	0.000	0.000	0.000
166	A	912	LEU	0	0.014	0.002	56.693	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	913	ILE	0	-0.071	-0.027	55.088	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	914	THR	0	0.024	-0.013	57.096	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	915	GLN	0	0.028	0.025	58.117	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	916	TYR	0	-0.023	-0.007	61.032	0.000	0.000	0.000	0.000	0.000	0.000
171	A	917	PRO	0	0.000	0.015	64.496	0.001	0.001	0.000	0.000	0.000	0.000
172	A	918	LEU	0	-0.005	-0.009	67.114	0.000	0.000	0.000	0.000	0.000	0.000
173	A	919	PRO	0	0.031	0.008	70.282	0.001	0.001	0.000	0.000	0.000	0.000
174	A	920	GLY	0	0.023	0.002	73.367	0.000	0.000	0.000	0.000	0.000	0.000
175	A	921	VAL	0	-0.007	0.016	71.153	0.000	0.000	0.000	0.000	0.000	0.000
176	A	922	ASN	0	0.044	0.021	74.460	0.000	0.000	0.000	0.000	0.000	0.000
177	A	923	VAL	0	0.041	0.024	74.324	0.000	0.000	0.000	0.000	0.000	0.000
178	A	924	ASN	0	-0.038	-0.021	73.726	0.000	0.000	0.000	0.000	0.000	0.000
179	A	925	THR	0	-0.009	-0.016	71.336	0.000	0.000	0.000	0.000	0.000	0.000
180	A	926	PRO	0	0.005	-0.004	70.161	0.000	0.000	0.000	0.000	0.000	0.000
181	A	927	ASN	0	-0.013	-0.017	66.208	0.000	0.000	0.000	0.000	0.000	0.000
182	A	928	VAL	0	0.002	0.012	65.829	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	929	TYR	0	-0.005	-0.024	59.198	0.001	0.001	0.000	0.000	0.000	0.000
184	A	930	ALA	0	-0.010	-0.002	63.559	0.000	0.000	0.000	0.000	0.000	0.000
185	A	931	VAL	0	0.005	-0.005	59.236	0.000	0.000	0.000	0.000	0.000	0.000
186	A	933	VAL	0	0.005	0.004	59.114	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	934	GLU	-1	-0.829	-0.898	56.476	-0.009	-0.009	0.000	0.000	0.000	0.000

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