FMO DATABASE

FMODB ID: 5541Z

Calculation Name: 3U0Z-A-Xray547

Preferred Name: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-3',5'-cyclic-monophosphate

Ligand 3-letter code: CMP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3U0Z

Chain ID: A

ChEMBL ID: CHEMBL1250401

UniProt ID: O88704

Base Structure: X-ray

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2285126.079258
FMO2-HF: Nuclear repulsion	2202075.01428
FMO2-HF: Total energy	-83051.064978
FMO2-MP2: Total energy	-83288.905707

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:390:ASP)

Summations of interaction energy for fragment #1(A:390:ASP)

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.
-51.485	-48.48	10.669	-6.598	-7.075	0.062

Interaction energy analysis for fragmet #1(A:390:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.007

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	392	SER	0	0.056	0.034	2.939	1.787	4.464	0.019	-1.190	-1.506	-0.002
4	A	393	ARG	1	0.936	0.968	1.804	-43.978	-43.919	10.651	-5.376	-5.333	0.064
5	A	394	ARG	1	0.853	0.931	4.783	-5.105	-4.836	-0.001	-0.032	-0.236	0.000
6	A	395	GLN	0	0.040	0.006	6.494	0.388	0.388	0.000	0.000	0.000	0.000
7	A	396	TYR	0	0.017	0.026	7.924	0.173	0.173	0.000	0.000	0.000	0.000
8	A	397	GLN	0	0.035	0.005	7.979	0.763	0.763	0.000	0.000	0.000	0.000
9	A	398	GLU	-1	-0.891	-0.934	10.831	2.151	2.151	0.000	0.000	0.000	0.000
10	A	399	LYS	1	0.957	0.981	12.049	0.884	0.884	0.000	0.000	0.000	0.000
11	A	400	TYR	0	0.017	0.013	13.729	-0.247	-0.247	0.000	0.000	0.000	0.000
12	A	401	LYS	1	1.022	1.015	13.017	-3.179	-3.179	0.000	0.000	0.000	0.000
13	A	402	GLN	0	-0.005	-0.003	16.939	-0.272	-0.272	0.000	0.000	0.000	0.000
14	A	403	VAL	0	0.002	0.012	18.356	-0.135	-0.135	0.000	0.000	0.000	0.000
15	A	404	GLU	-1	-0.900	-0.955	17.373	1.856	1.856	0.000	0.000	0.000	0.000
16	A	405	GLN	0	-0.031	-0.011	19.724	0.003	0.003	0.000	0.000	0.000	0.000
17	A	406	TYR	0	0.009	0.008	22.923	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	407	MET	0	-0.004	-0.002	21.728	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	408	SER	0	-0.049	-0.028	24.631	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	409	PHE	0	-0.017	0.003	27.170	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	410	HIS	0	-0.042	-0.031	28.066	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	411	LYS	1	0.886	0.950	30.198	-0.394	-0.394	0.000	0.000	0.000	0.000
23	A	412	LEU	0	0.023	0.023	27.169	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	413	PRO	0	0.048	0.029	29.823	0.065	0.065	0.000	0.000	0.000	0.000
25	A	414	ALA	0	0.035	0.008	28.411	0.021	0.021	0.000	0.000	0.000	0.000
26	A	415	ASP	-1	-0.839	-0.917	27.532	0.563	0.563	0.000	0.000	0.000	0.000
27	A	416	MET	0	0.001	0.003	27.906	0.000	0.000	0.000	0.000	0.000	0.000
28	A	417	ARG	1	0.871	0.907	24.430	-0.776	-0.776	0.000	0.000	0.000	0.000
29	A	418	GLN	0	-0.019	0.013	22.142	0.077	0.077	0.000	0.000	0.000	0.000
30	A	419	LYS	1	0.836	0.893	23.274	-0.244	-0.244	0.000	0.000	0.000	0.000
31	A	420	ILE	0	0.014	0.001	21.364	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	421	HIS	0	-0.025	-0.018	16.727	-0.151	-0.151	0.000	0.000	0.000	0.000
33	A	422	ASP	-1	-0.825	-0.914	18.655	0.990	0.990	0.000	0.000	0.000	0.000
34	A	423	TYR	0	-0.041	-0.017	19.682	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	424	TYR	0	0.001	-0.010	13.457	-0.296	-0.296	0.000	0.000	0.000	0.000
36	A	425	GLU	-1	-0.880	-0.931	14.635	2.075	2.075	0.000	0.000	0.000	0.000
37	A	426	HIS	0	-0.006	-0.018	15.161	-0.173	-0.173	0.000	0.000	0.000	0.000
38	A	427	ARG	1	0.826	0.932	15.479	0.684	0.684	0.000	0.000	0.000	0.000
39	A	428	TYR	0	-0.022	-0.016	11.771	-0.473	-0.473	0.000	0.000	0.000	0.000
40	A	429	GLN	0	-0.020	0.004	10.954	-0.426	-0.426	0.000	0.000	0.000	0.000
41	A	430	GLY	0	0.011	0.012	8.878	0.466	0.466	0.000	0.000	0.000	0.000
42	A	431	LYS	1	0.860	0.910	4.873	2.874	2.874	0.000	0.000	0.000	0.000
43	A	432	ILE	0	0.015	0.008	7.547	0.032	0.032	0.000	0.000	0.000	0.000
44	A	433	PHE	0	-0.055	-0.044	6.315	-2.127	-2.127	0.000	0.000	0.000	0.000
45	A	434	ASP	-1	-0.883	-0.939	8.759	-2.149	-2.149	0.000	0.000	0.000	0.000
46	A	435	GLU	-1	-0.936	-0.977	11.879	-2.917	-2.917	0.000	0.000	0.000	0.000
47	A	436	GLU	-1	-0.812	-0.897	13.267	-1.774	-1.774	0.000	0.000	0.000	0.000
48	A	437	ASN	0	-0.037	0.016	13.120	0.393	0.393	0.000	0.000	0.000	0.000
49	A	438	ILE	0	-0.019	-0.018	9.544	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	439	LEU	0	-0.008	-0.005	13.790	0.117	0.117	0.000	0.000	0.000	0.000
51	A	440	SER	0	-0.045	-0.041	17.024	0.355	0.355	0.000	0.000	0.000	0.000
52	A	441	GLU	-1	-0.950	-0.970	14.344	-3.875	-3.875	0.000	0.000	0.000	0.000
53	A	442	LEU	0	-0.057	-0.004	16.413	0.091	0.091	0.000	0.000	0.000	0.000
54	A	443	ASN	0	0.013	-0.005	19.886	0.085	0.085	0.000	0.000	0.000	0.000
55	A	444	ASP	-1	-0.812	-0.902	22.785	-1.431	-1.431	0.000	0.000	0.000	0.000
56	A	445	PRO	0	0.015	0.007	24.463	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	446	LEU	0	0.058	0.029	20.163	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	447	ARG	1	0.841	0.919	20.060	1.627	1.627	0.000	0.000	0.000	0.000
59	A	448	GLU	-1	-0.879	-0.953	21.136	-1.179	-1.179	0.000	0.000	0.000	0.000
60	A	449	GLU	-1	-0.951	-0.969	22.334	-1.515	-1.515	0.000	0.000	0.000	0.000
61	A	450	ILE	0	-0.023	-0.012	16.324	0.001	0.001	0.000	0.000	0.000	0.000
62	A	451	VAL	0	0.006	0.005	19.491	0.033	0.033	0.000	0.000	0.000	0.000
63	A	452	ASN	0	-0.012	-0.030	20.972	0.184	0.184	0.000	0.000	0.000	0.000
64	A	453	PHE	0	-0.033	-0.015	18.161	0.134	0.134	0.000	0.000	0.000	0.000
65	A	454	ASN	0	-0.001	-0.009	15.633	0.138	0.138	0.000	0.000	0.000	0.000
66	A	455	CYS	0	-0.039	-0.006	19.555	0.151	0.151	0.000	0.000	0.000	0.000
67	A	456	ARG	1	0.897	0.956	20.709	1.335	1.335	0.000	0.000	0.000	0.000
68	A	457	LYS	1	0.904	0.952	24.000	0.457	0.457	0.000	0.000	0.000	0.000
69	A	458	LEU	0	-0.016	0.016	24.933	0.082	0.082	0.000	0.000	0.000	0.000
70	A	459	VAL	0	0.059	0.015	26.697	0.061	0.061	0.000	0.000	0.000	0.000
71	A	460	ALA	0	0.005	0.001	28.574	0.053	0.053	0.000	0.000	0.000	0.000
72	A	461	THR	0	-0.075	-0.061	28.747	0.059	0.059	0.000	0.000	0.000	0.000
73	A	462	MET	0	-0.011	0.026	29.693	0.055	0.055	0.000	0.000	0.000	0.000
74	A	463	PRO	0	0.000	0.004	32.764	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	464	LEU	0	0.004	0.008	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	465	PHE	0	-0.019	-0.023	28.883	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	466	ALA	0	0.014	0.004	33.347	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	467	ASN	0	-0.079	-0.039	34.250	0.014	0.014	0.000	0.000	0.000	0.000
79	A	468	ALA	0	-0.014	0.003	35.156	0.022	0.022	0.000	0.000	0.000	0.000
80	A	469	ASP	-1	-0.798	-0.893	36.023	-0.646	-0.646	0.000	0.000	0.000	0.000
81	A	470	PRO	0	0.037	0.002	31.772	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	471	ASN	0	-0.005	0.011	31.189	-0.106	-0.106	0.000	0.000	0.000	0.000
83	A	472	PHE	0	0.013	0.016	32.105	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	473	VAL	0	-0.032	-0.017	28.795	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	474	THR	0	0.042	0.015	26.755	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	475	ALA	0	0.021	0.035	27.499	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	476	MET	0	-0.057	-0.034	28.851	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	477	LEU	0	-0.019	-0.031	24.633	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	478	SER	0	-0.030	-0.021	23.976	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	479	LYS	1	0.865	0.951	24.525	0.930	0.930	0.000	0.000	0.000	0.000
91	A	480	LEU	0	-0.066	-0.011	23.610	0.062	0.062	0.000	0.000	0.000	0.000
92	A	481	ARG	1	0.877	0.929	21.169	1.137	1.137	0.000	0.000	0.000	0.000
93	A	482	PHE	0	-0.009	0.002	17.427	0.122	0.122	0.000	0.000	0.000	0.000
94	A	483	GLU	-1	-0.825	-0.878	20.443	-0.467	-0.467	0.000	0.000	0.000	0.000
95	A	484	VAL	0	-0.003	-0.002	19.203	0.007	0.007	0.000	0.000	0.000	0.000
96	A	485	PHE	0	0.004	0.001	22.432	0.031	0.031	0.000	0.000	0.000	0.000
97	A	486	GLN	0	-0.004	-0.002	23.663	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	487	PRO	0	0.002	-0.003	26.410	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	488	GLY	0	0.010	0.007	29.574	0.031	0.031	0.000	0.000	0.000	0.000
100	A	489	ASP	-1	-0.812	-0.874	27.713	0.133	0.133	0.000	0.000	0.000	0.000
101	A	490	TYR	0	-0.051	-0.041	31.299	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	491	ILE	0	-0.006	0.020	29.667	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	492	ILE	0	-0.047	-0.029	32.074	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	493	ARG	1	0.963	0.985	34.493	0.048	0.048	0.000	0.000	0.000	0.000
105	A	494	GLU	-1	-0.764	-0.892	38.964	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	495	GLY	0	-0.003	0.001	42.426	0.012	0.012	0.000	0.000	0.000	0.000
107	A	496	ALA	0	-0.008	0.005	39.194	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	497	VAL	0	0.035	0.007	39.150	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	498	GLY	0	0.001	-0.018	36.705	0.001	0.001	0.000	0.000	0.000	0.000
110	A	499	LYS	1	0.975	0.978	34.181	0.317	0.317	0.000	0.000	0.000	0.000
111	A	500	LYS	1	0.877	0.931	27.191	0.402	0.402	0.000	0.000	0.000	0.000
112	A	501	MET	0	-0.040	0.017	31.783	0.058	0.058	0.000	0.000	0.000	0.000
113	A	502	TYR	0	0.003	-0.009	27.827	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	503	PHE	0	0.061	0.015	27.529	0.036	0.036	0.000	0.000	0.000	0.000
115	A	504	ILE	0	-0.023	-0.010	27.012	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	505	GLN	0	0.008	0.020	19.690	0.070	0.070	0.000	0.000	0.000	0.000
117	A	506	HIS	0	-0.081	-0.066	23.682	0.074	0.074	0.000	0.000	0.000	0.000
118	A	507	GLY	0	0.053	0.040	25.675	0.015	0.015	0.000	0.000	0.000	0.000
119	A	508	VAL	0	-0.026	-0.010	27.804	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	509	ALA	0	0.029	0.011	31.224	0.028	0.028	0.000	0.000	0.000	0.000
121	A	510	GLY	0	0.067	0.048	33.143	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	511	VAL	0	-0.045	-0.028	36.861	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	512	ILE	0	-0.017	-0.006	39.268	0.013	0.013	0.000	0.000	0.000	0.000
124	A	513	THR	0	0.020	0.003	41.875	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	514	LYS	1	0.863	0.912	45.198	0.060	0.060	0.000	0.000	0.000	0.000
126	A	515	SER	0	0.014	0.010	48.123	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	516	SER	0	0.026	0.019	44.811	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	517	LYS	1	0.937	0.970	46.183	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	518	GLU	-1	-0.839	-0.926	39.213	0.014	0.014	0.000	0.000	0.000	0.000
130	A	519	MET	0	-0.009	-0.004	40.968	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	520	LYS	1	0.929	0.975	36.275	-0.065	-0.065	0.000	0.000	0.000	0.000
132	A	521	LEU	0	-0.006	0.008	34.491	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	522	THR	0	0.009	-0.020	31.002	0.031	0.031	0.000	0.000	0.000	0.000
134	A	523	ASP	-1	-0.773	-0.896	27.486	-0.249	-0.249	0.000	0.000	0.000	0.000
135	A	524	GLY	0	0.040	0.031	29.284	0.013	0.013	0.000	0.000	0.000	0.000
136	A	525	SER	0	-0.024	-0.002	30.997	0.011	0.011	0.000	0.000	0.000	0.000
137	A	526	TYR	0	0.047	0.018	31.397	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	527	PHE	0	-0.003	-0.009	30.949	0.042	0.042	0.000	0.000	0.000	0.000
139	A	528	GLY	0	0.031	0.014	33.780	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	529	GLU	-1	-0.736	-0.874	36.195	-0.287	-0.287	0.000	0.000	0.000	0.000
141	A	530	ILE	0	0.015	0.011	37.638	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	531	CYS	0	-0.107	-0.019	39.074	0.002	0.002	0.000	0.000	0.000	0.000
143	A	532	LEU	0	0.009	0.002	34.406	0.003	0.003	0.000	0.000	0.000	0.000
144	A	533	LEU	0	-0.041	-0.003	39.163	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	534	THR	0	0.018	-0.015	41.909	0.003	0.003	0.000	0.000	0.000	0.000
146	A	535	LYS	1	0.935	0.979	42.004	0.341	0.341	0.000	0.000	0.000	0.000
147	A	536	GLY	0	0.065	0.052	43.657	0.012	0.012	0.000	0.000	0.000	0.000
148	A	537	ARG	1	0.851	0.918	43.019	0.140	0.140	0.000	0.000	0.000	0.000
149	A	538	ARG	1	0.836	0.915	34.234	0.262	0.262	0.000	0.000	0.000	0.000
150	A	539	THR	0	0.059	0.025	41.509	0.014	0.014	0.000	0.000	0.000	0.000
151	A	540	ALA	0	0.021	0.010	41.266	0.012	0.012	0.000	0.000	0.000	0.000
152	A	541	SER	0	-0.013	-0.008	39.027	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	542	VAL	0	-0.030	-0.009	34.047	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	543	ARG	1	0.822	0.905	34.051	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	544	ALA	0	0.035	0.024	29.370	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	545	ASP	-1	-0.837	-0.913	31.432	0.102	0.102	0.000	0.000	0.000	0.000
157	A	546	THR	0	-0.019	-0.028	27.424	0.035	0.035	0.000	0.000	0.000	0.000
158	A	547	TYR	0	0.030	-0.008	22.334	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	548	CYS	0	-0.102	-0.021	25.236	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	549	ARG	1	0.949	0.966	16.588	0.509	0.509	0.000	0.000	0.000	0.000
161	A	550	LEU	0	-0.011	-0.015	23.068	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	551	TYR	0	0.064	0.033	18.468	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	552	SER	0	-0.085	-0.068	24.517	0.058	0.058	0.000	0.000	0.000	0.000
164	A	553	LEU	0	0.079	0.043	26.324	-0.078	-0.078	0.000	0.000	0.000	0.000
165	A	554	SER	0	0.001	-0.003	29.105	0.057	0.057	0.000	0.000	0.000	0.000
166	A	555	VAL	0	0.015	-0.012	31.083	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	556	ASP	-1	-0.878	-0.923	33.092	-0.506	-0.506	0.000	0.000	0.000	0.000
168	A	557	ASN	0	0.023	0.001	28.771	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	558	PHE	0	-0.016	-0.013	32.278	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	559	ASN	0	-0.074	-0.064	34.426	0.041	0.041	0.000	0.000	0.000	0.000
171	A	560	GLU	-1	-0.881	-0.930	32.065	-0.751	-0.751	0.000	0.000	0.000	0.000
172	A	561	VAL	0	0.058	0.015	31.731	0.007	0.007	0.000	0.000	0.000	0.000
173	A	562	LEU	0	-0.065	-0.047	35.103	0.023	0.023	0.000	0.000	0.000	0.000
174	A	563	GLU	-1	-0.972	-0.970	38.540	-0.414	-0.414	0.000	0.000	0.000	0.000
175	A	564	GLU	-1	-0.938	-0.958	34.818	-0.692	-0.692	0.000	0.000	0.000	0.000
176	A	565	TYR	0	-0.011	-0.006	34.704	0.024	0.024	0.000	0.000	0.000	0.000
177	A	566	PRO	0	0.049	0.024	39.662	0.021	0.021	0.000	0.000	0.000	0.000
178	A	567	MET	0	-0.071	-0.049	42.641	0.028	0.028	0.000	0.000	0.000	0.000
179	A	568	MET	0	0.041	0.024	36.978	0.029	0.029	0.000	0.000	0.000	0.000
180	A	569	ARG	1	0.883	0.946	40.373	0.353	0.353	0.000	0.000	0.000	0.000
181	A	570	ARG	1	0.981	0.983	41.656	0.338	0.338	0.000	0.000	0.000	0.000
182	A	571	ALA	0	-0.003	0.028	40.402	0.021	0.021	0.000	0.000	0.000	0.000
183	A	572	PHE	0	0.001	-0.006	34.570	0.018	0.018	0.000	0.000	0.000	0.000
184	A	573	GLU	-1	-0.869	-0.945	40.634	-0.282	-0.282	0.000	0.000	0.000	0.000
185	A	574	THR	0	-0.009	-0.009	44.206	0.021	0.021	0.000	0.000	0.000	0.000
186	A	575	VAL	0	0.034	0.023	40.164	0.018	0.018	0.000	0.000	0.000	0.000
187	A	576	ALA	0	-0.035	-0.025	42.152	0.018	0.018	0.000	0.000	0.000	0.000
188	A	577	ILE	0	0.012	0.004	43.493	0.019	0.019	0.000	0.000	0.000	0.000
189	A	578	ASP	-1	-0.847	-0.927	45.219	-0.184	-0.184	0.000	0.000	0.000	0.000
190	A	579	ARG	1	0.671	0.799	36.819	0.264	0.264	0.000	0.000	0.000	0.000
191	A	580	LEU	0	-0.051	-0.022	44.750	0.016	0.016	0.000	0.000	0.000	0.000
192	A	581	ASP	-1	-0.884	-0.935	47.403	-0.110	-0.110	0.000	0.000	0.000	0.000
193	A	582	ARG	1	0.911	0.969	43.936	0.163	0.163	0.000	0.000	0.000	0.000
194	A	583	ILE	0	-0.070	-0.038	45.163	0.013	0.013	0.000	0.000	0.000	0.000
195	A	584	GLY	0	-0.003	0.016	48.650	0.009	0.009	0.000	0.000	0.000	0.000
196	A	585	LYS	1	0.792	0.896	46.613	0.097	0.097	0.000	0.000	0.000	0.000
197	A	586	LYS	1	0.975	0.972	50.834	0.100	0.100	0.000	0.000	0.000	0.000
198	A	587	ASN	0	-0.082	-0.040	47.303	0.007	0.007	0.000	0.000	0.000	0.000
199	A	588	SER	-1	-0.868	-0.916	50.518	-0.193	-0.193	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:390:ASP)