FMO DATABASE

FMODB ID: MZ8NZ

Calculation Name: 7QO6-g-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: g

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	242
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2970143.072843
FMO2-HF: Nuclear repulsion	2877615.800102
FMO2-HF: Total energy	-92527.272741
FMO2-MP2: Total energy	-92801.24469

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-83.115	-83.662	16.542	-8.351	-7.644	-0.105

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.873

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	9	ASP	-1	-0.828	-0.907	1.773	-113.063	-113.772	14.483	-7.391	-6.383	-0.102
4	A	10	LEU	0	-0.007	0.007	2.219	5.664	5.784	2.060	-0.956	-1.224	-0.003
5	A	11	SER	0	-0.007	-0.013	5.011	6.633	6.675	-0.001	-0.004	-0.037	0.000
6	A	12	ASN	0	-0.038	-0.034	8.286	-2.846	-2.846	0.000	0.000	0.000	0.000
7	A	13	SER	0	0.010	0.010	11.175	-0.300	-0.300	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.036	-0.010	6.298	-0.162	-0.162	0.000	0.000	0.000	0.000
9	A	15	PHE	0	0.005	0.000	9.583	1.089	1.089	0.000	0.000	0.000	0.000
10	A	16	SER	0	-0.002	-0.011	7.628	-6.159	-6.159	0.000	0.000	0.000	0.000
11	A	17	PRO	0	-0.018	-0.013	8.467	2.602	2.602	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.901	-0.946	10.436	-26.375	-26.375	0.000	0.000	0.000	0.000
13	A	19	GLY	0	-0.009	-0.002	12.637	1.360	1.360	0.000	0.000	0.000	0.000
14	A	20	ARG	1	0.833	0.911	9.602	23.835	23.835	0.000	0.000	0.000	0.000
15	A	21	ASN	0	-0.011	-0.022	9.334	-4.022	-4.022	0.000	0.000	0.000	0.000
16	A	22	PHE	0	0.050	0.020	5.805	1.269	1.269	0.000	0.000	0.000	0.000
17	A	23	GLN	0	0.030	0.029	8.538	1.834	1.834	0.000	0.000	0.000	0.000
18	A	24	VAL	0	-0.003	-0.006	9.949	2.569	2.569	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.728	-0.868	11.476	-24.797	-24.797	0.000	0.000	0.000	0.000
20	A	26	TYR	0	-0.049	-0.015	6.816	0.586	0.586	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.035	0.030	12.682	1.554	1.554	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.004	-0.004	15.841	1.405	1.405	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.875	0.918	11.960	24.347	24.347	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.007	0.013	17.518	0.644	0.644	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.007	-0.020	19.342	0.897	0.897	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.847	-0.903	20.490	-12.986	-12.986	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.039	-0.020	20.104	0.708	0.708	0.000	0.000	0.000	0.000
28	A	34	GLY	0	-0.052	-0.020	23.468	0.542	0.542	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.002	-0.011	26.309	0.047	0.047	0.000	0.000	0.000	0.000
30	A	36	THR	0	0.036	0.047	29.738	-0.244	-0.244	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.018	-0.010	30.847	0.375	0.375	0.000	0.000	0.000	0.000
32	A	38	ILE	0	0.028	0.015	32.075	-0.280	-0.280	0.000	0.000	0.000	0.000
33	A	39	GLY	0	-0.015	-0.018	34.670	0.127	0.127	0.000	0.000	0.000	0.000
34	A	40	ILE	0	0.048	0.029	36.501	-0.146	-0.146	0.000	0.000	0.000	0.000
35	A	41	LYS	1	0.893	0.952	39.263	8.023	8.023	0.000	0.000	0.000	0.000
36	A	42	CYS	0	-0.018	0.003	40.895	0.067	0.067	0.000	0.000	0.000	0.000
37	A	43	ASN	0	0.014	0.002	44.700	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.826	-0.890	47.534	-6.436	-6.436	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.050	-0.066	44.973	0.053	0.053	0.000	0.000	0.000	0.000
40	A	46	VAL	0	-0.056	-0.003	39.559	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.027	0.008	41.447	0.144	0.144	0.000	0.000	0.000	0.000
42	A	48	PHE	0	-0.039	-0.014	36.245	-0.183	-0.183	0.000	0.000	0.000	0.000
43	A	49	ALA	0	0.025	0.012	37.455	0.246	0.246	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.036	-0.024	33.334	-0.318	-0.318	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.748	-0.856	33.243	-9.330	-9.330	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.884	0.945	34.355	7.802	7.802	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.020	0.005	31.754	0.187	0.187	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.079	-0.026	35.833	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	55	THR	0	0.019	-0.004	33.078	0.024	0.024	0.000	0.000	0.000	0.000
50	A	56	SER	0	0.027	0.012	36.448	0.067	0.067	0.000	0.000	0.000	0.000
51	A	57	LYS	1	0.853	0.901	39.637	7.575	7.575	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.044	0.024	40.427	0.175	0.175	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.054	-0.004	37.360	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	60	VAL	0	0.023	0.008	41.554	0.195	0.195	0.000	0.000	0.000	0.000
55	A	61	PRO	0	0.032	0.013	42.692	-0.179	-0.179	0.000	0.000	0.000	0.000
56	A	62	GLN	0	-0.008	-0.023	42.954	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.969	0.988	42.511	6.984	6.984	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.065	-0.029	37.073	-0.196	-0.196	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.023	0.026	37.737	0.011	0.011	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.866	0.915	32.022	9.659	9.659	0.000	0.000	0.000	0.000
61	A	67	ILE	0	0.011	0.026	33.942	-0.272	-0.272	0.000	0.000	0.000	0.000
62	A	68	GLN	0	0.001	-0.006	33.246	0.395	0.395	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.006	0.018	36.800	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	70	VAL	0	0.002	-0.010	34.911	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.788	-0.876	38.373	-7.223	-7.223	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.841	0.904	41.379	7.245	7.245	0.000	0.000	0.000	0.000
67	A	73	HIS	0	0.037	0.026	42.129	0.144	0.144	0.000	0.000	0.000	0.000
68	A	74	ILE	0	-0.011	0.002	36.959	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	75	GLY	0	0.048	0.036	38.485	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	76	CYS	0	-0.039	-0.024	33.066	-0.228	-0.228	0.000	0.000	0.000	0.000
71	A	77	VAL	0	0.022	0.012	32.686	0.118	0.118	0.000	0.000	0.000	0.000
72	A	78	TYR	0	0.010	0.009	27.616	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.001	-0.002	27.119	0.343	0.343	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.042	0.035	23.445	-0.439	-0.439	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.015	-0.009	19.982	0.541	0.541	0.000	0.000	0.000	0.000
76	A	82	ILE	0	0.045	0.012	23.579	0.174	0.174	0.000	0.000	0.000	0.000
77	A	83	PRO	0	-0.003	-0.017	25.107	0.263	0.263	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.758	-0.863	20.753	-14.666	-14.666	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.087	0.035	24.355	0.184	0.184	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.828	0.896	26.844	9.906	9.906	0.000	0.000	0.000	0.000
81	A	87	HIS	0	0.024	0.020	26.001	0.457	0.457	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.014	0.020	24.917	0.223	0.223	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.003	-0.002	27.853	0.313	0.313	0.000	0.000	0.000	0.000
84	A	90	ASN	0	-0.062	-0.026	31.064	0.582	0.582	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.856	0.933	28.293	10.707	10.707	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.060	0.021	31.058	0.215	0.215	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.894	0.933	32.909	8.892	8.892	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.864	-0.915	32.010	-9.637	-9.637	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.851	-0.916	30.933	-10.144	-10.144	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.004	0.004	35.374	0.238	0.238	0.000	0.000	0.000	0.000
91	A	97	ALA	0	-0.038	-0.025	38.206	0.271	0.271	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.030	-0.029	37.531	0.239	0.239	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.015	0.006	39.081	0.181	0.181	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.841	0.896	40.852	7.386	7.386	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.860	0.941	43.214	7.420	7.420	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.007	0.007	41.250	0.154	0.154	0.000	0.000	0.000	0.000
97	A	103	TYR	0	0.058	0.020	40.839	0.156	0.156	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.887	0.956	45.913	6.610	6.610	0.000	0.000	0.000	0.000
99	A	105	THR	0	0.011	-0.004	45.482	0.126	0.126	0.000	0.000	0.000	0.000
100	A	106	PRO	0	0.004	-0.009	44.262	-0.141	-0.141	0.000	0.000	0.000	0.000
101	A	107	ILE	0	0.023	0.032	37.158	0.069	0.069	0.000	0.000	0.000	0.000
102	A	108	PRO	0	0.012	0.009	40.811	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.000	0.014	37.132	-0.227	-0.227	0.000	0.000	0.000	0.000
104	A	110	PRO	0	0.013	-0.004	36.356	-0.249	-0.249	0.000	0.000	0.000	0.000
105	A	111	ALA	0	-0.005	0.006	35.475	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	112	PHE	0	-0.019	-0.022	33.946	-0.207	-0.207	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.008	-0.002	32.177	-0.268	-0.268	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.814	-0.875	30.542	-10.574	-10.574	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.818	0.910	29.774	9.521	9.521	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.067	0.023	28.129	-0.343	-0.343	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.021	0.020	26.335	-0.493	-0.493	0.000	0.000	0.000	0.000
112	A	118	GLN	0	-0.029	-0.030	25.003	-0.967	-0.967	0.000	0.000	0.000	0.000
113	A	119	TYR	0	-0.035	-0.006	24.611	-0.619	-0.619	0.000	0.000	0.000	0.000
114	A	120	VAL	0	-0.020	-0.020	21.110	-0.461	-0.461	0.000	0.000	0.000	0.000
115	A	121	GLN	0	0.053	0.028	20.385	-0.483	-0.483	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.051	0.036	19.844	-0.897	-0.897	0.000	0.000	0.000	0.000
117	A	123	HIS	0	-0.033	-0.022	18.331	-0.973	-0.973	0.000	0.000	0.000	0.000
118	A	124	THR	0	-0.071	-0.055	15.382	-1.393	-1.393	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.018	0.006	15.175	-1.094	-1.094	0.000	0.000	0.000	0.000
120	A	126	TYR	0	-0.004	-0.002	16.648	0.149	0.149	0.000	0.000	0.000	0.000
121	A	127	ASN	0	0.061	0.044	13.000	-0.370	-0.370	0.000	0.000	0.000	0.000
122	A	128	SER	0	-0.035	-0.007	13.875	-0.489	-0.489	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.036	0.001	15.894	0.886	0.886	0.000	0.000	0.000	0.000
124	A	130	ARG	1	0.841	0.912	14.112	15.852	15.852	0.000	0.000	0.000	0.000
125	A	131	PRO	0	0.033	0.017	13.895	1.111	1.111	0.000	0.000	0.000	0.000
126	A	132	PHE	0	0.023	0.014	16.763	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	133	GLY	0	0.009	0.007	18.865	-0.324	-0.324	0.000	0.000	0.000	0.000
128	A	134	VAL	0	-0.070	-0.049	19.674	0.486	0.486	0.000	0.000	0.000	0.000
129	A	135	SER	0	0.050	0.036	22.990	-0.430	-0.430	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.051	-0.034	25.025	0.430	0.430	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.003	0.008	28.446	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	138	PHE	0	-0.003	-0.010	30.184	0.198	0.198	0.000	0.000	0.000	0.000
133	A	139	GLY	0	0.029	0.004	34.310	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	140	GLY	0	0.032	0.003	37.684	0.055	0.055	0.000	0.000	0.000	0.000
135	A	141	VAL	0	-0.008	0.001	41.451	0.005	0.005	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.752	-0.889	42.209	-7.653	-7.653	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.941	0.954	45.193	6.947	6.947	0.000	0.000	0.000	0.000
138	A	144	ASN	0	-0.006	0.013	44.613	0.190	0.190	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.045	0.022	45.189	-0.102	-0.102	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.021	0.030	43.432	-0.112	-0.112	0.000	0.000	0.000	0.000
141	A	147	HIS	1	0.743	0.864	38.745	7.696	7.696	0.000	0.000	0.000	0.000
142	A	148	LEU	0	0.038	0.022	35.217	0.024	0.024	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.005	-0.003	31.881	0.104	0.104	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.023	-0.001	26.758	0.200	0.200	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.007	0.009	24.990	0.022	0.022	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.882	-0.955	21.417	-12.919	-12.919	0.000	0.000	0.000	0.000
147	A	153	PRO	0	-0.010	-0.005	18.628	0.077	0.077	0.000	0.000	0.000	0.000
148	A	154	SER	0	-0.035	-0.030	17.380	-0.550	-0.550	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.018	0.013	19.216	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	156	SER	0	-0.042	-0.003	21.678	0.420	0.420	0.000	0.000	0.000	0.000
151	A	157	TYR	0	0.039	0.003	23.921	0.109	0.109	0.000	0.000	0.000	0.000
152	A	158	TRP	0	0.027	0.030	26.229	0.335	0.335	0.000	0.000	0.000	0.000
153	A	159	GLY	0	-0.006	-0.008	30.403	0.119	0.119	0.000	0.000	0.000	0.000
154	A	160	TYR	0	-0.025	-0.013	28.005	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	161	LYS	1	0.958	0.969	34.938	8.555	8.555	0.000	0.000	0.000	0.000
156	A	162	GLY	0	0.089	0.040	36.205	0.232	0.232	0.000	0.000	0.000	0.000
157	A	163	ALA	0	-0.057	-0.020	31.709	-0.267	-0.267	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.050	0.012	30.997	0.245	0.245	0.000	0.000	0.000	0.000
159	A	165	THR	0	-0.018	-0.023	26.024	-0.497	-0.497	0.000	0.000	0.000	0.000
160	A	166	GLY	0	0.049	0.027	26.317	0.430	0.430	0.000	0.000	0.000	0.000
161	A	167	LYS	1	0.853	0.925	25.709	11.291	11.291	0.000	0.000	0.000	0.000
162	A	168	GLY	0	0.117	0.065	27.292	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.777	0.866	23.420	13.464	13.464	0.000	0.000	0.000	0.000
164	A	170	GLN	0	0.025	0.014	26.550	0.381	0.381	0.000	0.000	0.000	0.000
165	A	171	SER	0	0.048	0.029	30.542	0.122	0.122	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.022	0.011	32.646	0.227	0.227	0.000	0.000	0.000	0.000
167	A	173	LYS	1	0.853	0.927	28.868	11.007	11.007	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.107	0.062	33.453	0.236	0.236	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.860	-0.928	35.707	-7.713	-7.713	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.053	-0.029	34.645	0.208	0.208	0.000	0.000	0.000	0.000
171	A	177	GLU	-1	-0.971	-0.984	34.384	-9.057	-9.057	0.000	0.000	0.000	0.000
172	A	178	LYS	1	0.856	0.914	38.353	8.332	8.332	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.004	0.009	41.131	0.173	0.173	0.000	0.000	0.000	0.000
174	A	180	VAL	0	-0.063	-0.047	39.589	0.124	0.124	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.969	-0.978	42.533	-7.177	-7.177	0.000	0.000	0.000	0.000
176	A	182	HIS	0	-0.030	-0.022	44.268	0.154	0.154	0.000	0.000	0.000	0.000
177	A	183	HIS	0	-0.017	0.004	45.929	0.219	0.219	0.000	0.000	0.000	0.000
178	A	184	PRO	0	0.015	0.014	45.689	-0.110	-0.110	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.990	-0.995	46.737	-6.404	-6.404	0.000	0.000	0.000	0.000
180	A	186	GLY	0	-0.021	0.010	45.781	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	187	LEU	0	0.071	0.021	44.330	0.099	0.099	0.000	0.000	0.000	0.000
182	A	188	SER	0	0.038	0.010	47.688	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	189	ALA	0	-0.035	-0.040	46.623	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.884	0.925	47.608	5.964	5.964	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.868	-0.927	48.886	-6.409	-6.409	0.000	0.000	0.000	0.000
186	A	192	ALA	0	0.037	0.001	43.992	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.039	-0.014	44.438	-0.188	-0.188	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.896	0.960	45.536	6.176	6.176	0.000	0.000	0.000	0.000
189	A	195	GLN	0	0.013	0.011	43.666	-0.227	-0.227	0.000	0.000	0.000	0.000
190	A	196	ALA	0	-0.028	-0.026	40.847	-0.179	-0.179	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.001	0.002	40.617	-0.206	-0.206	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.976	1.005	41.994	7.256	7.256	0.000	0.000	0.000	0.000
193	A	199	ILE	0	-0.007	-0.018	37.699	-0.129	-0.129	0.000	0.000	0.000	0.000
194	A	200	ILE	0	-0.069	-0.035	35.740	-0.280	-0.280	0.000	0.000	0.000	0.000
195	A	201	TYR	0	0.014	-0.001	37.448	-0.197	-0.197	0.000	0.000	0.000	0.000
196	A	202	LEU	0	0.059	0.038	38.804	-0.099	-0.099	0.000	0.000	0.000	0.000
197	A	203	ALA	0	-0.090	-0.035	33.603	-0.223	-0.223	0.000	0.000	0.000	0.000
198	A	204	HIS	0	0.034	0.009	33.870	-0.134	-0.134	0.000	0.000	0.000	0.000
199	A	205	GLU	-1	-0.841	-0.938	35.668	-8.350	-8.350	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.905	-0.954	30.392	-10.296	-10.296	0.000	0.000	0.000	0.000
201	A	207	ASN	0	-0.082	-0.037	30.428	-0.674	-0.674	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.871	0.947	32.887	8.495	8.495	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.901	-0.951	31.404	-9.708	-9.708	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.887	0.948	31.371	9.997	9.997	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.765	-0.867	37.103	-7.680	-7.680	0.000	0.000	0.000	0.000
206	A	212	PHE	0	-0.057	-0.041	37.510	-0.312	-0.312	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.901	-0.938	39.222	-7.182	-7.182	0.000	0.000	0.000	0.000
208	A	214	LEU	0	0.014	0.007	39.425	-0.285	-0.285	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.904	-0.964	39.174	-7.684	-7.684	0.000	0.000	0.000	0.000
210	A	216	ILE	0	0.046	0.019	39.966	-0.170	-0.170	0.000	0.000	0.000	0.000
211	A	217	SER	0	-0.056	-0.022	40.237	0.152	0.152	0.000	0.000	0.000	0.000
212	A	218	TRP	0	0.032	0.030	41.729	-0.149	-0.149	0.000	0.000	0.000	0.000
213	A	219	CYS	0	0.007	0.025	43.200	0.106	0.106	0.000	0.000	0.000	0.000
214	A	220	SER	0	0.014	0.007	44.952	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	221	LEU	0	0.012	0.000	47.756	0.060	0.060	0.000	0.000	0.000	0.000
216	A	222	SER	0	-0.031	-0.021	50.586	0.075	0.075	0.000	0.000	0.000	0.000
217	A	223	GLU	-1	-0.828	-0.903	51.273	-5.921	-5.921	0.000	0.000	0.000	0.000
218	A	224	THR	0	-0.047	-0.037	48.478	0.008	0.008	0.000	0.000	0.000	0.000
219	A	225	ASN	0	-0.033	-0.016	50.787	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	226	GLY	0	-0.001	0.002	48.022	0.008	0.008	0.000	0.000	0.000	0.000
221	A	227	LEU	0	-0.057	-0.030	46.663	-0.137	-0.137	0.000	0.000	0.000	0.000
222	A	228	HIS	0	0.007	-0.012	40.675	0.051	0.051	0.000	0.000	0.000	0.000
223	A	229	LYS	1	0.909	0.956	44.347	6.436	6.436	0.000	0.000	0.000	0.000
224	A	230	PHE	0	-0.006	-0.006	40.248	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	231	VAL	0	0.010	0.019	45.202	0.196	0.196	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.846	0.903	46.444	6.791	6.791	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.038	0.021	49.784	0.044	0.044	0.000	0.000	0.000	0.000
228	A	234	ASP	-1	-0.834	-0.907	51.849	-5.875	-5.875	0.000	0.000	0.000	0.000
229	A	235	LEU	0	0.024	0.017	50.395	-0.060	-0.060	0.000	0.000	0.000	0.000
230	A	236	LEU	0	-0.042	-0.027	44.999	-0.102	-0.102	0.000	0.000	0.000	0.000
231	A	237	GLN	0	0.017	0.010	48.375	-0.152	-0.152	0.000	0.000	0.000	0.000
232	A	238	GLU	-1	-0.854	-0.940	50.497	-6.012	-6.012	0.000	0.000	0.000	0.000
233	A	239	ALA	0	-0.049	-0.022	46.644	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	240	ILE	0	0.004	-0.006	45.298	-0.090	-0.090	0.000	0.000	0.000	0.000
235	A	241	ASP	-1	-0.860	-0.942	47.195	-6.190	-6.190	0.000	0.000	0.000	0.000
236	A	242	PHE	0	-0.050	-0.014	47.366	0.061	0.061	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.012	0.002	44.203	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	244	GLN	0	-0.041	-0.031	46.290	-0.128	-0.128	0.000	0.000	0.000	0.000
239	A	245	LYS	1	0.810	0.897	47.582	6.193	6.193	0.000	0.000	0.000	0.000
240	A	246	GLU	-1	-0.921	-0.948	46.493	-6.538	-6.538	0.000	0.000	0.000	0.000
241	A	247	ILE	0	-0.124	-0.053	41.919	-0.075	-0.075	0.000	0.000	0.000	0.000
242	A	248	ASN	-1	-0.970	-0.964	45.880	-6.584	-6.584	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)