FMO DATABASE

FMODB ID: 1VY2Z

Calculation Name: 7QO6-f-Other547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | adenosine-5'-diphosphate | amino-acetaldehyde | magnesium ion

Ligand 3-letter code: ATP | ADP | GLZ | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7QO6

Chain ID: f

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2692606.044975
FMO2-HF: Nuclear repulsion	2605023.335847
FMO2-HF: Total energy	-87582.709128
FMO2-MP2: Total energy	-87840.991803

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-67.388	-61.364	7.964	-6.502	-7.485	-0.011

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.895

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	6	TYR	0	0.070	0.009	3.785	8.015	10.063	-0.027	-0.798	-1.222	-0.003
4	A	7	ASP	-1	-0.800	-0.883	1.969	-68.303	-65.446	3.479	-3.958	-2.378	-0.018
5	A	8	GLY	0	-0.008	0.004	2.229	-1.479	-0.944	4.310	-2.095	-2.750	0.016
6	A	9	ASP	-1	-0.805	-0.895	2.950	-40.215	-39.631	0.202	0.349	-1.135	-0.006
7	A	10	THR	0	-0.035	-0.036	5.539	0.975	0.975	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.015	0.020	8.029	1.302	1.302	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.062	-0.030	5.524	0.230	0.230	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.030	0.021	8.575	0.543	0.543	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.071	-0.031	8.803	-1.341	-1.341	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.024	-0.007	9.846	1.825	1.825	0.000	0.000	0.000	0.000
13	A	16	THR	0	-0.019	-0.013	11.841	1.204	1.204	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.011	0.010	14.029	0.916	0.916	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.858	0.923	11.567	21.243	21.243	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.036	0.022	7.555	-0.428	-0.428	0.000	0.000	0.000	0.000
17	A	20	PHE	0	0.014	0.019	6.386	1.151	1.151	0.000	0.000	0.000	0.000
18	A	21	GLN	0	0.012	-0.003	6.504	2.973	2.973	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.037	-0.006	10.077	1.530	1.530	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.823	-0.921	11.421	-21.507	-21.507	0.000	0.000	0.000	0.000
21	A	24	TYR	0	0.027	0.013	6.018	-0.529	-0.529	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.027	-0.005	12.128	1.138	1.138	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.020	-0.019	15.236	1.328	1.328	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.903	-0.952	12.181	-22.774	-22.774	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.005	0.015	16.519	0.902	0.902	0.000	0.000	0.000	0.000
26	A	29	ILE	0	-0.029	-0.015	18.539	0.974	0.974	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.814	0.910	19.147	14.556	14.556	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.036	0.018	16.552	0.881	0.881	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.027	0.002	21.421	0.543	0.543	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.042	0.014	24.411	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.008	0.009	27.999	-0.123	-0.123	0.000	0.000	0.000	0.000
32	A	35	THR	0	0.002	-0.003	29.334	0.377	0.377	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.026	0.007	31.266	-0.304	-0.304	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.012	0.008	34.115	0.123	0.123	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.019	-0.013	35.830	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.817	0.911	38.809	7.691	7.691	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.064	0.037	41.378	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.081	-0.064	44.238	-0.216	-0.216	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.131	-0.100	46.811	0.047	0.047	0.000	0.000	0.000	0.000
40	A	43	HIS	0	0.049	0.021	45.978	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.023	-0.007	40.339	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.023	0.005	40.576	0.088	0.088	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.038	-0.022	34.419	-0.230	-0.230	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.031	0.013	36.703	0.217	0.217	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.020	-0.014	33.318	-0.304	-0.304	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.015	0.021	32.262	0.217	0.217	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.733	0.846	32.312	7.864	7.864	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.951	0.973	24.475	11.834	11.834	0.000	0.000	0.000	0.000
49	A	52	ASN	0	0.007	0.020	32.450	-0.222	-0.222	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.074	-0.037	30.317	-0.340	-0.340	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.827	-0.920	31.361	-9.376	-9.376	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.839	-0.940	34.398	-8.607	-8.607	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.085	-0.026	37.481	0.280	0.280	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.098	-0.041	34.015	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.007	0.006	36.182	0.115	0.115	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.036	0.007	34.766	-0.444	-0.444	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.038	-0.013	29.682	0.241	0.241	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.870	0.929	32.917	8.232	8.232	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.856	0.919	28.541	10.472	10.472	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.011	-0.013	32.424	-0.206	-0.206	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.043	-0.019	31.393	0.143	0.143	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.876	0.934	35.296	7.192	7.192	0.000	0.000	0.000	0.000
63	A	66	CYS	0	-0.089	-0.041	35.574	-0.191	-0.191	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.767	-0.879	37.156	-7.325	-7.325	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.824	-0.913	40.749	-7.066	-7.066	0.000	0.000	0.000	0.000
66	A	69	HIS	0	-0.035	-0.010	41.265	0.068	0.068	0.000	0.000	0.000	0.000
67	A	70	MET	0	0.007	-0.004	35.238	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.026	0.012	36.751	0.050	0.050	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.013	0.007	30.365	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.019	0.022	32.181	0.083	0.083	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.008	-0.001	26.462	-0.220	-0.220	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.014	0.006	25.577	0.184	0.184	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.040	0.025	22.061	-0.388	-0.388	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.019	-0.017	17.404	0.603	0.603	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.061	0.017	22.116	0.242	0.242	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.020	-0.020	21.915	0.366	0.366	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.754	-0.867	19.385	-15.060	-15.060	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.058	0.027	22.519	0.378	0.378	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.954	0.996	25.998	10.693	10.693	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.005	0.008	22.704	0.370	0.370	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.017	-0.010	23.012	0.336	0.336	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.022	-0.009	26.787	0.439	0.439	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.034	-0.005	29.290	0.505	0.505	0.000	0.000	0.000	0.000
84	A	87	TYR	0	0.024	0.013	28.056	0.259	0.259	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.049	0.017	30.115	0.250	0.250	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.918	0.947	32.152	9.151	9.151	0.000	0.000	0.000	0.000
87	A	90	GLN	0	-0.014	0.004	30.773	0.088	0.088	0.000	0.000	0.000	0.000
88	A	91	GLN	0	-0.001	0.002	31.946	0.324	0.324	0.000	0.000	0.000	0.000
89	A	92	CYS	0	-0.071	-0.038	35.439	0.240	0.240	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.012	0.003	38.229	0.120	0.120	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.032	0.019	37.543	0.226	0.226	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.035	-0.039	39.307	0.136	0.136	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.034	-0.029	40.967	0.203	0.203	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.027	-0.007	42.779	0.159	0.159	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.031	-0.010	41.221	0.139	0.139	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.057	-0.032	40.290	0.090	0.090	0.000	0.000	0.000	0.000
97	A	100	ASN	0	0.008	0.020	45.697	0.083	0.083	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.888	0.951	41.117	7.225	7.225	0.000	0.000	0.000	0.000
99	A	102	LYS	1	1.005	1.037	43.008	6.568	6.568	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.013	0.001	35.297	0.046	0.046	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.009	0.000	39.370	0.033	0.033	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.087	0.028	36.305	-0.186	-0.186	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.864	-0.935	34.870	-8.221	-8.221	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.885	0.941	34.529	7.867	7.867	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.013	-0.001	33.263	-0.207	-0.207	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.034	0.019	30.403	-0.274	-0.274	0.000	0.000	0.000	0.000
107	A	110	HIS	0	0.011	-0.001	28.872	-0.570	-0.570	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.005	0.003	28.327	-0.237	-0.237	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.056	-0.017	25.748	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	113	CYS	0	-0.039	-0.012	24.579	-0.546	-0.546	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.857	-0.933	23.353	-11.117	-11.117	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.887	0.953	22.979	11.056	11.056	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.023	0.001	20.301	-0.432	-0.432	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.038	0.028	18.776	-0.538	-0.538	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.935	0.961	18.309	12.061	12.061	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.070	-0.039	17.107	0.528	0.528	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.003	-0.002	13.962	-1.027	-1.027	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.055	-0.015	13.767	-1.223	-1.223	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.019	-0.007	14.628	-0.319	-0.319	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.025	-0.027	6.177	0.781	0.781	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.006	0.004	10.842	0.924	0.924	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.043	-0.005	12.322	0.665	0.665	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.865	0.915	11.902	14.947	14.947	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.068	0.044	12.514	1.396	1.396	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.051	-0.032	15.603	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.061	0.034	17.840	-0.137	-0.137	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.085	-0.064	18.478	0.408	0.408	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.052	0.040	22.125	-0.158	-0.158	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.081	-0.053	24.248	0.268	0.268	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.023	0.032	28.001	0.028	0.028	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.046	-0.035	29.804	0.163	0.163	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.039	0.028	33.776	0.050	0.050	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.003	-0.015	37.460	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.019	0.036	40.336	0.099	0.099	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.779	-0.900	42.068	-7.187	-7.187	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.870	0.918	44.206	6.888	6.888	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.077	-0.048	43.309	0.162	0.162	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.022	0.027	44.816	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.029	0.024	42.992	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	143	HIS	1	0.777	0.882	38.084	7.800	7.800	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.011	-0.001	34.096	0.011	0.011	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.034	-0.010	31.968	-0.096	-0.096	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.800	-0.902	26.507	-11.487	-11.487	0.000	0.000	0.000	0.000
144	A	147	PHE	0	-0.007	-0.018	22.805	0.038	0.038	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.010	-0.014	21.433	-0.779	-0.779	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.018	0.007	18.124	0.153	0.153	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.014	-0.016	17.971	-0.174	-0.174	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.002	0.009	19.254	0.089	0.089	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.004	0.007	22.362	0.743	0.743	0.000	0.000	0.000	0.000
150	A	153	VAL	0	0.013	0.012	24.589	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.055	-0.034	28.244	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.740	-0.852	30.797	-8.390	-8.390	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.016	-0.009	30.987	-0.063	-0.063	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.044	0.012	35.364	0.156	0.156	0.000	0.000	0.000	0.000
155	A	158	GLY	0	0.048	0.011	36.462	0.186	0.186	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.046	-0.008	30.014	-0.220	-0.220	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.028	0.010	30.637	0.206	0.206	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.048	-0.005	25.746	-0.433	-0.433	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.081	0.035	25.259	0.351	0.351	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.009	-0.010	24.813	-0.239	-0.239	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.753	0.844	25.688	10.905	10.905	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.039	-0.007	26.470	0.267	0.267	0.000	0.000	0.000	0.000
163	A	166	GLN	0	0.013	0.015	28.094	0.254	0.254	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.077	0.037	29.862	0.256	0.256	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.047	0.029	32.590	0.272	0.272	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.897	0.952	28.103	11.051	11.051	0.000	0.000	0.000	0.000
167	A	170	THR	0	0.013	-0.002	33.417	0.225	0.225	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.056	-0.052	35.608	0.171	0.171	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.001	-0.003	35.092	0.250	0.250	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.939	-0.971	36.443	-8.326	-8.326	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.873	0.946	38.477	7.888	7.888	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.023	-0.021	41.312	0.253	0.253	0.000	0.000	0.000	0.000
173	A	176	LEU	0	0.015	0.009	39.232	0.124	0.124	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.889	-0.949	42.221	-6.956	-6.956	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.031	-0.020	45.754	0.165	0.165	0.000	0.000	0.000	0.000
176	A	179	PHE	0	0.010	0.001	39.487	0.095	0.095	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.024	-0.012	42.079	0.048	0.048	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.876	0.941	46.008	6.592	6.592	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.015	0.026	48.682	0.154	0.154	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.728	-0.833	48.830	-6.706	-6.706	0.000	0.000	0.000	0.000
181	A	184	GLY	0	-0.015	-0.008	51.025	0.122	0.122	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.013	-0.005	52.127	0.078	0.078	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.042	0.021	48.482	-0.105	-0.105	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.848	-0.925	47.663	-6.397	-6.397	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.891	-0.952	48.392	-6.342	-6.342	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.054	-0.013	44.321	-0.149	-0.149	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.019	-0.004	43.611	-0.233	-0.233	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.942	0.981	43.732	6.209	6.209	0.000	0.000	0.000	0.000
189	A	192	ALA	0	0.063	0.033	43.381	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.015	0.001	39.934	-0.208	-0.208	0.000	0.000	0.000	0.000
191	A	194	VAL	0	-0.009	-0.010	39.380	-0.286	-0.286	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.874	-0.901	40.624	-7.225	-7.225	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.018	-0.017	37.449	-0.181	-0.181	0.000	0.000	0.000	0.000
194	A	197	ILE	0	-0.054	-0.031	34.193	-0.300	-0.300	0.000	0.000	0.000	0.000
195	A	198	SER	0	0.039	0.016	35.921	-0.191	-0.191	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.044	-0.017	36.350	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.101	-0.051	31.729	-0.316	-0.316	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.045	0.043	32.270	-0.360	-0.360	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.868	0.913	25.842	11.210	11.210	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.866	-0.933	32.745	-8.444	-8.444	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.858	-0.911	30.607	-10.319	-10.319	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.003	-0.008	35.537	0.083	0.083	0.000	0.000	0.000	0.000
203	A	206	LEU	0	0.002	-0.002	38.740	-0.090	-0.090	0.000	0.000	0.000	0.000
204	A	207	THR	0	0.059	0.013	40.826	0.130	0.130	0.000	0.000	0.000	0.000
205	A	208	VAL	0	0.010	-0.011	42.147	-0.147	-0.147	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.846	-0.907	41.675	-7.659	-7.659	0.000	0.000	0.000	0.000
207	A	210	ASN	0	0.001	0.013	36.162	-0.366	-0.366	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.023	0.011	37.321	-0.277	-0.277	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.030	-0.019	36.924	0.105	0.105	0.000	0.000	0.000	0.000
210	A	213	ILE	0	0.019	0.017	38.382	-0.171	-0.171	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.026	-0.021	39.138	0.033	0.033	0.000	0.000	0.000	0.000
212	A	215	ILE	0	0.024	0.023	41.053	-0.091	-0.091	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.040	-0.018	41.978	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.088	0.048	44.590	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.816	0.914	47.446	6.254	6.254	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.880	-0.950	50.076	-6.068	-6.068	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.009	0.002	48.880	0.026	0.026	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.002	-0.003	47.123	-0.140	-0.140	0.000	0.000	0.000	0.000
219	A	222	PHE	0	-0.024	-0.015	38.527	-0.056	-0.056	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.027	-0.013	43.917	0.048	0.048	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.048	-0.032	38.803	-0.162	-0.162	0.000	0.000	0.000	0.000
222	A	225	TYR	0	-0.009	-0.001	42.545	0.168	0.168	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.786	-0.905	40.015	-8.193	-8.193	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.075	0.048	43.288	0.185	0.185	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.864	-0.951	45.576	-6.524	-6.524	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.099	-0.042	46.549	0.134	0.134	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.018	-0.012	42.670	0.047	0.047	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.036	0.019	46.085	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.862	0.947	48.755	6.319	6.319	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.128	-0.090	46.218	0.053	0.053	0.000	0.000	0.000	0.000
231	A	234	ILE	-1	-0.908	-0.928	43.594	-6.817	-6.817	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)