FMO DATABASE

FMODB ID: 2GV7R

Calculation Name: 1MO7-A-Other549

Preferred Name: Sodium/potassium-transporting ATPase alpha-1 chain

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MO7

Chain ID: A

ChEMBL ID: CHEMBL3010

UniProt ID: P06685

Base Structure: SolutionNMR

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-2466740.170494
FMO2-HF: Nuclear repulsion	2381244.223044
FMO2-HF: Total energy	-85495.94745
FMO2-MP2: Total energy	-85738.629761

3D Structure Molmil

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:383:GLN)

Summations of interaction energy for fragment #1(A:383:GLN)

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.
-251.929	-248.462	22.536	-14.411	-11.592	-0.174

Interaction energy analysis for fragmet #1(A:383:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.758 / q_NPA : 0.879

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	385	PRO	0	-0.008	-0.006	3.794	-2.809	-1.331	-0.018	-0.746	-0.714	0.001
212	A	594	PRO	0	-0.036	-0.008	3.138	4.258	4.611	0.007	-0.089	-0.271	-0.001
213	A	595	PRO	-1	-0.769	-0.885	1.817	-161.234	-159.598	22.547	-13.576	-10.607	-0.174
4	A	386	MET	0	0.001	0.016	5.526	-3.181	-3.181	0.000	0.000	0.000	0.000
5	A	387	THR	0	-0.042	-0.034	8.200	2.740	2.740	0.000	0.000	0.000	0.000
6	A	388	VAL	0	0.047	0.011	11.934	-1.010	-1.010	0.000	0.000	0.000	0.000
7	A	389	ALA	0	-0.031	-0.008	13.265	0.090	0.090	0.000	0.000	0.000	0.000
8	A	390	HIS	0	0.060	0.042	15.210	1.419	1.419	0.000	0.000	0.000	0.000
9	A	391	MET	0	-0.035	-0.028	18.650	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	392	TRP	0	-0.011	0.005	21.452	0.282	0.282	0.000	0.000	0.000	0.000
11	A	393	PHE	0	0.046	-0.007	24.194	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	394	ASP	-1	-0.885	-0.914	27.304	-10.018	-10.018	0.000	0.000	0.000	0.000
13	A	395	ASN	0	0.024	0.001	29.602	0.025	0.025	0.000	0.000	0.000	0.000
14	A	396	GLN	0	-0.036	-0.011	28.976	0.129	0.129	0.000	0.000	0.000	0.000
15	A	397	ILE	0	0.008	0.009	22.878	-0.220	-0.220	0.000	0.000	0.000	0.000
16	A	398	HIS	1	0.799	0.894	24.716	11.645	11.645	0.000	0.000	0.000	0.000
17	A	399	GLU	-1	-0.893	-0.946	24.348	-11.881	-11.881	0.000	0.000	0.000	0.000
18	A	400	ALA	0	-0.031	-0.038	21.174	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	401	ASP	-1	-0.850	-0.934	22.347	-13.144	-13.144	0.000	0.000	0.000	0.000
20	A	402	THR	0	-0.044	-0.005	17.221	-0.507	-0.507	0.000	0.000	0.000	0.000
21	A	403	THR	0	-0.032	-0.025	20.066	0.232	0.232	0.000	0.000	0.000	0.000
22	A	404	GLU	-1	-0.983	-0.984	18.868	-17.009	-17.009	0.000	0.000	0.000	0.000
23	A	405	ASN	0	-0.065	-0.028	21.585	0.983	0.983	0.000	0.000	0.000	0.000
24	A	406	GLN	0	-0.017	0.001	24.046	0.721	0.721	0.000	0.000	0.000	0.000
25	A	407	SER	0	0.017	-0.010	25.121	-0.254	-0.254	0.000	0.000	0.000	0.000
26	A	408	GLY	0	0.043	0.040	26.038	0.405	0.405	0.000	0.000	0.000	0.000
27	A	409	VAL	0	-0.037	-0.032	27.605	0.248	0.248	0.000	0.000	0.000	0.000
28	A	410	SER	0	-0.053	-0.025	31.282	0.165	0.165	0.000	0.000	0.000	0.000
29	A	411	PHE	0	0.030	0.035	27.651	0.208	0.208	0.000	0.000	0.000	0.000
30	A	412	ASP	-1	-0.838	-0.923	32.369	-8.823	-8.823	0.000	0.000	0.000	0.000
31	A	413	LYS	1	0.942	0.982	32.383	8.813	8.813	0.000	0.000	0.000	0.000
32	A	414	THR	0	0.067	0.026	32.486	0.091	0.091	0.000	0.000	0.000	0.000
33	A	415	SER	0	-0.042	-0.017	32.095	0.161	0.161	0.000	0.000	0.000	0.000
34	A	416	ALA	0	-0.009	-0.004	32.089	-0.252	-0.252	0.000	0.000	0.000	0.000
35	A	417	THR	0	0.044	0.011	29.046	0.035	0.035	0.000	0.000	0.000	0.000
36	A	418	TRP	0	0.037	0.028	22.768	-0.381	-0.381	0.000	0.000	0.000	0.000
37	A	419	PHE	0	-0.012	-0.012	28.042	-0.275	-0.275	0.000	0.000	0.000	0.000
38	A	420	ALA	0	0.019	0.018	29.714	-0.173	-0.173	0.000	0.000	0.000	0.000
39	A	421	LEU	0	0.037	0.019	23.074	-0.188	-0.188	0.000	0.000	0.000	0.000
40	A	422	SER	0	-0.028	-0.026	25.140	-0.592	-0.592	0.000	0.000	0.000	0.000
41	A	423	ARG	1	0.771	0.870	25.869	9.539	9.539	0.000	0.000	0.000	0.000
42	A	424	ILE	0	-0.004	0.006	24.030	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	425	ALA	0	-0.036	-0.033	21.352	-0.430	-0.430	0.000	0.000	0.000	0.000
44	A	426	GLY	0	0.004	0.002	21.147	-0.697	-0.697	0.000	0.000	0.000	0.000
45	A	427	LEU	0	0.004	-0.008	22.824	-0.291	-0.291	0.000	0.000	0.000	0.000
46	A	428	CYS	0	-0.074	0.002	22.788	-0.323	-0.323	0.000	0.000	0.000	0.000
47	A	429	ASN	0	0.008	-0.007	16.765	-0.574	-0.574	0.000	0.000	0.000	0.000
48	A	430	ARG	1	0.874	0.945	18.180	15.754	15.754	0.000	0.000	0.000	0.000
49	A	431	ALA	0	-0.046	-0.025	14.453	-0.962	-0.962	0.000	0.000	0.000	0.000
50	A	432	VAL	0	0.016	0.010	15.923	0.996	0.996	0.000	0.000	0.000	0.000
51	A	433	PHE	0	0.036	0.000	15.264	-1.516	-1.516	0.000	0.000	0.000	0.000
52	A	434	GLN	0	-0.078	-0.028	13.192	1.706	1.706	0.000	0.000	0.000	0.000
53	A	435	ALA	0	-0.015	-0.015	16.169	0.946	0.946	0.000	0.000	0.000	0.000
54	A	436	ASN	0	0.034	0.018	17.964	-0.718	-0.718	0.000	0.000	0.000	0.000
55	A	437	GLN	0	-0.021	-0.025	18.538	-0.213	-0.213	0.000	0.000	0.000	0.000
56	A	438	GLU	-1	-0.909	-0.941	21.420	-11.328	-11.328	0.000	0.000	0.000	0.000
57	A	439	ASN	0	-0.020	-0.012	23.684	0.254	0.254	0.000	0.000	0.000	0.000
58	A	440	LEU	0	-0.033	-0.014	18.575	-0.348	-0.348	0.000	0.000	0.000	0.000
59	A	441	PRO	0	0.022	0.012	15.464	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	442	ILE	0	0.046	0.009	16.165	-1.155	-1.155	0.000	0.000	0.000	0.000
61	A	443	LEU	0	0.018	0.022	9.566	-0.511	-0.511	0.000	0.000	0.000	0.000
62	A	444	LYS	1	0.974	0.974	12.552	18.219	18.219	0.000	0.000	0.000	0.000
63	A	445	ARG	1	0.857	0.926	7.441	28.279	28.279	0.000	0.000	0.000	0.000
64	A	446	ALA	0	-0.001	0.014	9.602	-0.821	-0.821	0.000	0.000	0.000	0.000
65	A	447	VAL	0	0.033	0.009	10.590	1.515	1.515	0.000	0.000	0.000	0.000
66	A	448	ALA	0	-0.005	0.012	11.879	-0.948	-0.948	0.000	0.000	0.000	0.000
67	A	449	GLY	0	0.060	0.023	13.020	1.179	1.179	0.000	0.000	0.000	0.000
68	A	450	ASP	-1	-0.869	-0.940	11.145	-25.642	-25.642	0.000	0.000	0.000	0.000
69	A	451	ALA	0	-0.021	-0.005	7.315	1.265	1.265	0.000	0.000	0.000	0.000
70	A	452	SER	0	0.045	0.024	9.295	0.101	0.101	0.000	0.000	0.000	0.000
71	A	453	GLU	-1	-0.770	-0.895	12.019	-16.391	-16.391	0.000	0.000	0.000	0.000
72	A	454	SER	0	-0.024	-0.026	11.311	0.676	0.676	0.000	0.000	0.000	0.000
73	A	455	ALA	0	-0.045	-0.012	12.158	0.229	0.229	0.000	0.000	0.000	0.000
74	A	456	LEU	0	0.077	0.036	13.642	0.607	0.607	0.000	0.000	0.000	0.000
75	A	457	LEU	0	0.014	0.021	15.823	0.528	0.528	0.000	0.000	0.000	0.000
76	A	458	LYS	1	0.905	0.949	11.089	26.097	26.097	0.000	0.000	0.000	0.000
77	A	459	CYS	0	-0.034	-0.013	16.132	0.415	0.415	0.000	0.000	0.000	0.000
78	A	460	ILE	0	0.010	0.011	18.954	0.755	0.755	0.000	0.000	0.000	0.000
79	A	461	GLU	-1	-0.892	-0.952	20.622	-12.682	-12.682	0.000	0.000	0.000	0.000
80	A	462	VAL	0	-0.018	-0.015	20.127	0.526	0.526	0.000	0.000	0.000	0.000
81	A	463	CYS	0	-0.067	-0.021	22.576	0.577	0.577	0.000	0.000	0.000	0.000
82	A	464	CYS	0	-0.024	-0.018	24.982	0.624	0.624	0.000	0.000	0.000	0.000
83	A	465	GLY	0	0.017	0.017	25.651	0.476	0.476	0.000	0.000	0.000	0.000
84	A	466	SER	0	-0.013	-0.018	25.972	-0.341	-0.341	0.000	0.000	0.000	0.000
85	A	467	VAL	0	0.013	0.018	21.099	0.194	0.194	0.000	0.000	0.000	0.000
86	A	468	MET	0	-0.045	-0.039	22.388	0.294	0.294	0.000	0.000	0.000	0.000
87	A	469	GLU	-1	-0.894	-0.937	24.801	-9.926	-9.926	0.000	0.000	0.000	0.000
88	A	470	MET	0	-0.012	-0.006	25.735	0.323	0.323	0.000	0.000	0.000	0.000
89	A	471	ARG	1	0.827	0.897	24.402	12.144	12.144	0.000	0.000	0.000	0.000
90	A	472	GLU	-1	-0.882	-0.919	27.500	-10.576	-10.576	0.000	0.000	0.000	0.000
91	A	473	LYS	1	0.910	0.976	30.938	9.895	9.895	0.000	0.000	0.000	0.000
92	A	474	TYR	0	0.017	0.008	30.899	0.424	0.424	0.000	0.000	0.000	0.000
93	A	475	THR	0	-0.066	-0.040	32.186	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	476	LYS	1	0.906	0.970	26.726	11.583	11.583	0.000	0.000	0.000	0.000
95	A	477	ILE	0	-0.041	-0.012	31.426	0.153	0.153	0.000	0.000	0.000	0.000
96	A	478	VAL	0	0.034	0.020	31.069	0.061	0.061	0.000	0.000	0.000	0.000
97	A	479	GLU	-1	-0.871	-0.949	23.979	-13.311	-13.311	0.000	0.000	0.000	0.000
98	A	480	ILE	0	0.023	0.027	26.644	0.126	0.126	0.000	0.000	0.000	0.000
99	A	481	PRO	0	0.020	0.007	22.043	-0.420	-0.420	0.000	0.000	0.000	0.000
100	A	482	PHE	0	0.050	0.006	19.179	0.306	0.306	0.000	0.000	0.000	0.000
101	A	483	ASN	0	-0.058	-0.014	21.953	-0.093	-0.093	0.000	0.000	0.000	0.000
102	A	484	SER	0	0.047	0.006	25.363	0.691	0.691	0.000	0.000	0.000	0.000
103	A	485	THR	0	0.014	0.012	26.155	-0.493	-0.493	0.000	0.000	0.000	0.000
104	A	486	ASN	0	-0.034	-0.021	25.959	0.122	0.122	0.000	0.000	0.000	0.000
105	A	487	LYS	1	0.920	0.967	18.777	15.895	15.895	0.000	0.000	0.000	0.000
106	A	488	TYR	0	0.037	0.035	21.480	-0.660	-0.660	0.000	0.000	0.000	0.000
107	A	489	GLN	0	-0.072	-0.046	19.131	0.008	0.008	0.000	0.000	0.000	0.000
108	A	490	LEU	0	-0.010	-0.010	22.859	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	491	SER	0	-0.014	-0.004	25.696	-0.156	-0.156	0.000	0.000	0.000	0.000
110	A	492	ILE	0	0.008	0.008	27.413	0.060	0.060	0.000	0.000	0.000	0.000
111	A	493	HIS	0	0.051	0.018	27.100	0.350	0.350	0.000	0.000	0.000	0.000
112	A	494	LYS	1	0.884	0.964	32.374	8.486	8.486	0.000	0.000	0.000	0.000
113	A	495	ASN	0	-0.018	-0.020	35.110	-0.253	-0.253	0.000	0.000	0.000	0.000
114	A	496	PRO	0	-0.079	-0.023	35.561	0.277	0.277	0.000	0.000	0.000	0.000
115	A	497	ASN	0	-0.016	-0.031	37.984	0.291	0.291	0.000	0.000	0.000	0.000
116	A	498	ALA	0	-0.027	-0.013	36.499	-0.212	-0.212	0.000	0.000	0.000	0.000
117	A	499	SER	0	0.005	-0.002	38.204	0.146	0.146	0.000	0.000	0.000	0.000
118	A	500	GLU	-1	-0.791	-0.865	33.932	-9.279	-9.279	0.000	0.000	0.000	0.000
119	A	501	PRO	0	0.030	0.020	37.733	0.082	0.082	0.000	0.000	0.000	0.000
120	A	502	LYS	1	0.928	0.977	37.794	7.528	7.528	0.000	0.000	0.000	0.000
121	A	503	HIS	0	0.009	0.014	36.418	-0.442	-0.442	0.000	0.000	0.000	0.000
122	A	504	LEU	0	0.000	0.008	30.131	0.003	0.003	0.000	0.000	0.000	0.000
123	A	505	LEU	0	0.017	0.018	29.517	-0.144	-0.144	0.000	0.000	0.000	0.000
124	A	506	VAL	0	-0.007	-0.010	26.036	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	507	MET	0	0.007	-0.003	24.450	0.004	0.004	0.000	0.000	0.000	0.000
126	A	508	LYS	1	0.782	0.890	18.153	15.850	15.850	0.000	0.000	0.000	0.000
127	A	509	GLY	0	0.081	0.026	19.460	0.254	0.254	0.000	0.000	0.000	0.000
128	A	510	ALA	0	0.041	0.020	18.641	-0.190	-0.190	0.000	0.000	0.000	0.000
129	A	511	PRO	0	-0.001	0.004	18.722	0.776	0.776	0.000	0.000	0.000	0.000
130	A	512	GLU	-1	-0.811	-0.906	21.667	-12.329	-12.329	0.000	0.000	0.000	0.000
131	A	513	ARG	1	0.837	0.883	20.255	15.557	15.557	0.000	0.000	0.000	0.000
132	A	514	ILE	0	-0.015	0.004	22.332	0.355	0.355	0.000	0.000	0.000	0.000
133	A	515	LEU	0	0.034	0.025	25.809	0.537	0.537	0.000	0.000	0.000	0.000
134	A	516	ASP	-1	-0.941	-0.968	27.716	-10.598	-10.598	0.000	0.000	0.000	0.000
135	A	517	ARG	1	0.805	0.920	27.851	11.579	11.579	0.000	0.000	0.000	0.000
136	A	518	CYS	0	-0.111	-0.044	28.907	0.075	0.075	0.000	0.000	0.000	0.000
137	A	519	SER	0	0.041	0.026	31.730	0.227	0.227	0.000	0.000	0.000	0.000
138	A	520	SER	0	-0.011	-0.019	34.211	0.360	0.360	0.000	0.000	0.000	0.000
139	A	521	ILE	0	0.014	0.021	30.245	-0.392	-0.392	0.000	0.000	0.000	0.000
140	A	522	LEU	0	-0.007	0.004	31.905	0.314	0.314	0.000	0.000	0.000	0.000
141	A	523	LEU	0	0.042	0.035	31.837	-0.288	-0.288	0.000	0.000	0.000	0.000
142	A	524	HIS	0	0.012	-0.026	34.470	0.262	0.262	0.000	0.000	0.000	0.000
143	A	525	GLY	0	-0.014	-0.001	35.456	0.257	0.257	0.000	0.000	0.000	0.000
144	A	526	LYS	1	0.813	0.903	37.025	8.333	8.333	0.000	0.000	0.000	0.000
145	A	527	GLU	-1	-0.842	-0.919	36.283	-9.088	-9.088	0.000	0.000	0.000	0.000
146	A	528	GLN	0	-0.047	-0.022	36.464	0.249	0.249	0.000	0.000	0.000	0.000
147	A	529	PRO	0	0.045	0.030	36.775	-0.220	-0.220	0.000	0.000	0.000	0.000
148	A	530	LEU	0	-0.011	-0.009	31.493	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	531	ASP	-1	-0.834	-0.913	35.779	-8.225	-8.225	0.000	0.000	0.000	0.000
150	A	532	GLU	-1	-0.998	-1.021	34.985	-8.726	-8.726	0.000	0.000	0.000	0.000
151	A	533	GLU	-1	-0.941	-0.972	34.129	-9.330	-9.330	0.000	0.000	0.000	0.000
152	A	534	LEU	0	-0.019	-0.022	32.910	-0.259	-0.259	0.000	0.000	0.000	0.000
153	A	535	LYS	1	0.889	0.974	30.456	9.388	9.388	0.000	0.000	0.000	0.000
154	A	536	ASP	-1	-0.863	-0.925	29.294	-11.028	-11.028	0.000	0.000	0.000	0.000
155	A	537	ALA	0	0.029	0.017	28.905	-0.441	-0.441	0.000	0.000	0.000	0.000
156	A	538	PHE	0	-0.036	-0.004	22.775	-0.555	-0.555	0.000	0.000	0.000	0.000
157	A	539	GLN	0	0.003	-0.026	24.991	-0.282	-0.282	0.000	0.000	0.000	0.000
158	A	540	ASN	0	-0.040	-0.027	24.369	-0.957	-0.957	0.000	0.000	0.000	0.000
159	A	541	ALA	0	0.018	0.022	23.304	-0.467	-0.467	0.000	0.000	0.000	0.000
160	A	542	TYR	0	-0.053	-0.037	17.473	-0.818	-0.818	0.000	0.000	0.000	0.000
161	A	543	LEU	0	-0.042	-0.030	19.617	-0.924	-0.924	0.000	0.000	0.000	0.000
162	A	544	GLU	-1	-0.918	-0.949	19.854	-15.804	-15.804	0.000	0.000	0.000	0.000
163	A	545	LEU	0	-0.094	-0.050	17.022	-0.983	-0.983	0.000	0.000	0.000	0.000
164	A	546	GLY	0	-0.015	0.006	15.300	-1.514	-1.514	0.000	0.000	0.000	0.000
165	A	547	GLY	0	-0.025	-0.012	14.838	-1.529	-1.529	0.000	0.000	0.000	0.000
166	A	548	LEU	0	-0.016	-0.015	11.443	0.070	0.070	0.000	0.000	0.000	0.000
167	A	549	GLY	0	0.014	0.002	15.255	0.270	0.270	0.000	0.000	0.000	0.000
168	A	550	GLU	-1	-0.849	-0.888	14.832	-16.910	-16.910	0.000	0.000	0.000	0.000
169	A	551	ARG	1	0.729	0.864	9.066	29.248	29.248	0.000	0.000	0.000	0.000
170	A	552	VAL	0	0.066	0.039	12.806	-0.220	-0.220	0.000	0.000	0.000	0.000
171	A	553	LEU	0	-0.021	-0.025	15.413	0.478	0.478	0.000	0.000	0.000	0.000
172	A	554	GLY	0	0.014	-0.008	17.937	0.250	0.250	0.000	0.000	0.000	0.000
173	A	555	PHE	0	-0.042	-0.021	17.621	0.399	0.399	0.000	0.000	0.000	0.000
174	A	556	CYS	0	0.048	0.052	22.877	0.234	0.234	0.000	0.000	0.000	0.000
175	A	557	HIS	0	0.045	0.001	26.653	-0.157	-0.157	0.000	0.000	0.000	0.000
176	A	558	LEU	0	0.050	0.015	29.887	0.074	0.074	0.000	0.000	0.000	0.000
177	A	559	LEU	0	-0.074	-0.028	33.237	0.257	0.257	0.000	0.000	0.000	0.000
178	A	560	LEU	0	0.040	0.023	34.583	0.226	0.226	0.000	0.000	0.000	0.000
179	A	561	PRO	0	0.045	0.039	37.373	0.082	0.082	0.000	0.000	0.000	0.000
180	A	562	ASP	-1	-0.897	-0.978	40.970	-7.450	-7.450	0.000	0.000	0.000	0.000
181	A	563	GLU	-1	-0.930	-0.948	43.003	-6.768	-6.768	0.000	0.000	0.000	0.000
182	A	564	GLN	0	-0.077	-0.046	43.552	0.028	0.028	0.000	0.000	0.000	0.000
183	A	565	PHE	0	-0.035	-0.021	39.087	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	566	PRO	0	0.019	0.012	42.344	0.091	0.091	0.000	0.000	0.000	0.000
185	A	567	GLU	-1	-0.906	-0.964	43.184	-6.824	-6.824	0.000	0.000	0.000	0.000
186	A	568	GLY	0	-0.009	-0.007	44.049	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	569	PHE	0	-0.025	-0.040	38.746	-0.128	-0.128	0.000	0.000	0.000	0.000
188	A	570	GLN	0	-0.045	-0.020	38.927	-0.095	-0.095	0.000	0.000	0.000	0.000
189	A	571	PHE	0	-0.015	-0.008	35.953	0.011	0.011	0.000	0.000	0.000	0.000
190	A	572	ASP	-1	-0.773	-0.874	35.486	-9.130	-9.130	0.000	0.000	0.000	0.000
191	A	573	THR	0	-0.138	-0.105	30.492	-0.322	-0.322	0.000	0.000	0.000	0.000
192	A	574	ASP	-1	-0.950	-0.962	32.983	-9.086	-9.086	0.000	0.000	0.000	0.000
193	A	575	GLU	-1	-0.907	-0.952	35.819	-7.730	-7.730	0.000	0.000	0.000	0.000
194	A	576	VAL	0	-0.051	-0.018	33.304	0.119	0.119	0.000	0.000	0.000	0.000
195	A	577	ASN	0	-0.051	-0.025	36.675	0.107	0.107	0.000	0.000	0.000	0.000
196	A	578	PHE	0	0.011	0.007	30.814	0.115	0.115	0.000	0.000	0.000	0.000
197	A	579	PRO	0	-0.009	-0.001	35.863	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	580	VAL	0	-0.015	-0.027	30.789	-0.237	-0.237	0.000	0.000	0.000	0.000
199	A	581	ASP	-1	-0.931	-0.978	31.221	-9.829	-9.829	0.000	0.000	0.000	0.000
200	A	582	ASN	0	0.011	0.002	33.326	0.391	0.391	0.000	0.000	0.000	0.000
201	A	583	LEU	0	-0.047	-0.015	28.597	0.089	0.089	0.000	0.000	0.000	0.000
202	A	584	CYS	0	-0.031	-0.016	31.870	0.058	0.058	0.000	0.000	0.000	0.000
203	A	585	PHE	0	0.006	-0.035	25.511	-0.353	-0.353	0.000	0.000	0.000	0.000
204	A	586	VAL	0	-0.079	-0.047	27.361	-0.393	-0.393	0.000	0.000	0.000	0.000
205	A	587	GLY	0	0.045	0.019	25.848	0.275	0.275	0.000	0.000	0.000	0.000
206	A	588	LEU	0	-0.045	-0.008	20.391	-0.275	-0.275	0.000	0.000	0.000	0.000
207	A	589	ILE	0	0.021	0.002	17.530	0.196	0.196	0.000	0.000	0.000	0.000
208	A	590	SER	0	0.037	0.008	15.250	0.644	0.644	0.000	0.000	0.000	0.000
209	A	591	MET	0	-0.087	-0.014	12.551	-0.662	-0.662	0.000	0.000	0.000	0.000
210	A	592	ILE	0	0.070	0.030	7.756	-0.478	-0.478	0.000	0.000	0.000	0.000
211	A	593	ASP	-1	-0.855	-0.938	7.219	-37.107	-37.107	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:383:GLN)