FMO DATABASE

FMODB ID: LR7K9

Calculation Name: 7QO6-e-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: e

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3034610.95011
FMO2-HF: Nuclear repulsion	2938213.19261
FMO2-HF: Total energy	-96397.7575
FMO2-MP2: Total energy	-96678.538398

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:2:PHE)

Summations of interaction energy for fragment #1(A:2:PHE)

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.
-153.672	-152.206	-0.002	-0.609	-0.856	-0.002

Interaction energy analysis for fragmet #1(A:2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.922

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	4	THR	0	0.051	0.041	3.828	2.954	4.420	-0.002	-0.609	-0.856	-0.002
4	A	5	ARG	1	0.942	0.960	5.452	33.961	33.961	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.038	0.025	9.240	2.008	2.008	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.936	-0.961	11.258	-19.375	-19.375	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.031	-0.022	13.699	1.337	1.337	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.781	-0.893	10.997	-25.013	-25.013	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.789	0.890	11.837	22.309	22.309	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.017	0.019	16.407	1.077	1.077	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.013	0.009	16.880	-0.941	-0.941	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.011	-0.023	18.327	0.279	0.279	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.032	-0.008	18.250	0.835	0.835	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.021	0.011	19.512	-0.543	-0.543	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.009	-0.003	17.572	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.016	-0.034	17.383	0.786	0.786	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.922	-0.962	15.832	-18.249	-18.249	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.015	-0.002	19.495	0.571	0.571	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.849	0.915	17.438	17.187	17.187	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.008	0.007	18.172	-0.586	-0.586	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.079	0.038	12.743	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.004	-0.003	12.722	-1.466	-1.466	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.024	0.030	14.732	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.798	-0.887	12.386	-18.881	-18.881	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.024	-0.015	9.582	-0.435	-0.435	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.038	-0.028	11.711	-0.363	-0.363	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.010	-0.008	14.698	0.474	0.474	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.942	-0.976	8.648	-31.372	-31.372	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.029	-0.011	11.723	-0.674	-0.674	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.018	-0.008	12.911	0.724	0.724	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.822	0.914	12.491	18.966	18.966	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.006	-0.007	9.462	-0.577	-0.577	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.042	0.000	13.607	0.767	0.767	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.045	0.021	17.124	-0.338	-0.338	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.024	0.007	19.707	0.166	0.166	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.008	0.013	22.315	0.542	0.542	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.013	-0.004	25.339	-0.324	-0.324	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.014	0.018	28.001	0.323	0.323	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.009	-0.009	30.815	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.009	0.001	33.825	0.189	0.189	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.033	-0.019	36.329	0.083	0.083	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.885	0.929	39.421	7.908	7.908	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.834	-0.928	43.051	-7.167	-7.167	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.020	-0.001	41.381	0.119	0.119	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.051	-0.002	34.877	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.011	0.003	34.747	0.100	0.100	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.020	-0.008	31.000	-0.289	-0.289	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.025	0.009	30.476	0.257	0.257	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.051	-0.035	26.050	-0.437	-0.437	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.789	-0.892	21.639	-13.072	-13.072	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.749	0.859	23.684	9.524	9.524	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.788	0.891	18.529	14.180	14.180	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.035	0.037	21.987	0.036	0.036	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.023	-0.028	18.150	-0.356	-0.356	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.003	-0.013	20.253	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.000	0.006	23.067	0.164	0.164	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.033	-0.024	25.878	0.370	0.370	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.052	-0.011	22.321	0.109	0.109	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.867	-0.942	26.033	-9.228	-9.228	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.008	0.002	26.994	-0.260	-0.260	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.818	-0.906	28.104	-9.414	-9.414	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.128	-0.063	29.417	0.224	0.224	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.020	-0.012	24.458	-0.198	-0.198	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.902	-0.931	27.953	-10.029	-10.029	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.886	0.924	21.898	12.282	12.282	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.005	0.007	26.614	-0.136	-0.136	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.003	-0.019	28.910	0.140	0.140	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.884	-0.935	31.550	-8.098	-8.098	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.060	-0.014	32.191	-0.198	-0.198	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.787	-0.905	35.693	-7.898	-7.898	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.914	0.952	39.282	6.872	6.872	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.060	-0.033	41.392	0.146	0.146	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.025	0.013	35.405	-0.127	-0.127	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.065	0.034	35.246	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.062	-0.028	29.721	-0.288	-0.288	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.021	0.032	27.572	0.060	0.060	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.009	-0.003	24.097	-0.326	-0.326	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.009	-0.027	20.385	-0.413	-0.413	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.052	0.040	16.998	-0.127	-0.127	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.036	-0.036	14.295	0.329	0.329	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.048	-0.003	17.419	0.542	0.542	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.041	-0.014	19.222	0.698	0.698	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.745	-0.863	18.755	-15.828	-15.828	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.055	0.017	21.638	0.574	0.574	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.848	0.921	24.282	11.518	11.518	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.030	0.022	25.674	0.570	0.570	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.011	0.007	24.064	0.190	0.190	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.011	0.008	27.715	0.373	0.373	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.886	-0.925	30.221	-9.762	-9.762	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.024	0.021	30.740	0.370	0.370	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.022	0.008	31.599	0.287	0.287	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.878	0.927	32.490	9.602	9.602	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.033	-0.021	35.513	0.336	0.336	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.006	0.018	35.833	0.267	0.267	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.037	0.024	37.644	0.228	0.228	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.026	-0.017	39.522	0.252	0.252	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.048	-0.033	40.324	0.242	0.242	0.000	0.000	0.000	0.000
98	A	99	HIS	1	0.816	0.906	41.774	7.427	7.427	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.033	0.012	43.492	0.275	0.275	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.066	-0.034	45.475	0.171	0.171	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.074	-0.050	45.180	0.113	0.113	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.064	-0.030	45.040	0.034	0.034	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.945	-0.956	49.310	-6.027	-6.027	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.899	-0.921	46.910	-6.834	-6.834	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.986	-0.992	44.419	-7.111	-7.111	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.013	-0.031	38.679	0.023	0.023	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.059	0.030	40.639	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.006	-0.003	35.154	-0.218	-0.218	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.878	-0.935	35.048	-8.904	-8.904	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.047	0.053	34.989	-0.240	-0.240	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.004	0.005	34.406	-0.164	-0.164	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.035	-0.034	30.124	-0.410	-0.410	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.068	-0.036	30.762	-0.348	-0.348	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.020	-0.007	31.682	-0.173	-0.173	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.045	-0.022	27.611	-0.163	-0.163	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.084	-0.028	27.154	-0.582	-0.582	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.868	-0.938	27.393	-10.206	-10.206	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.136	-0.055	27.314	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.005	-0.005	23.349	-0.287	-0.287	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.015	-0.001	23.557	-0.576	-0.576	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.929	0.955	24.844	10.673	10.673	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.029	-0.009	20.692	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.013	-0.024	22.798	0.053	0.053	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.970	-0.983	23.298	-12.779	-12.779	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.043	0.035	25.247	0.378	0.378	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.054	-0.055	27.565	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.062	-0.023	29.682	0.201	0.201	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.007	-0.009	32.036	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.852	-0.908	29.887	-10.022	-10.022	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.891	-0.949	31.164	-10.050	-10.050	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.820	0.916	26.317	10.985	10.985	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.009	-0.005	27.585	-0.078	-0.078	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.034	0.001	22.076	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.051	0.032	20.364	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.773	0.865	16.074	16.076	16.076	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.058	0.033	16.209	0.669	0.669	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.020	-0.010	17.710	-0.567	-0.567	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.017	0.010	15.845	-0.415	-0.415	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.082	-0.044	16.589	-0.488	-0.488	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.049	0.025	19.542	0.236	0.236	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.032	-0.017	22.116	0.083	0.083	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.019	-0.005	25.726	0.033	0.033	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.046	0.012	28.080	0.175	0.175	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.016	-0.015	31.287	0.047	0.047	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.043	0.007	34.447	0.063	0.063	0.000	0.000	0.000	0.000
146	A	147	HIS	0	-0.059	-0.043	38.062	0.218	0.218	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.719	-0.859	41.169	-7.720	-7.720	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.049	-0.036	43.675	0.050	0.050	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.939	-0.952	45.368	-6.672	-6.672	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.929	-0.967	41.614	-7.501	-7.501	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.054	-0.020	42.571	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.010	0.018	39.787	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.041	-0.028	36.251	-0.177	-0.177	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.022	0.022	30.431	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.026	-0.002	30.798	0.046	0.046	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.017	0.002	21.906	0.090	0.090	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.007	-0.006	26.299	0.169	0.169	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.861	-0.923	21.717	-14.565	-14.565	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.015	-0.009	18.411	0.496	0.496	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.044	-0.057	21.002	-0.316	-0.316	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.014	0.034	21.942	0.297	0.297	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.083	-0.048	24.677	0.317	0.317	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.051	0.007	26.006	-0.301	-0.301	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.003	0.006	26.075	0.348	0.348	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.902	0.956	29.374	8.387	8.387	0.000	0.000	0.000	0.000
166	A	167	TYR	0	-0.022	-0.016	25.413	-0.171	-0.171	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.002	0.000	31.681	0.276	0.276	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.024	0.010	31.361	0.174	0.174	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.833	0.928	22.880	12.921	12.921	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.049	0.033	24.313	0.196	0.196	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.018	-0.018	21.211	-0.422	-0.422	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.076	0.038	18.705	0.473	0.473	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.012	0.009	15.424	0.181	0.181	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.011	0.003	17.070	-0.188	-0.188	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.044	-0.040	18.928	0.591	0.591	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.867	-0.939	17.023	-16.714	-16.714	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.006	0.004	20.872	0.615	0.615	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.082	0.040	23.316	0.562	0.562	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.013	0.008	22.531	0.810	0.810	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.012	-0.009	25.003	0.424	0.424	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.830	-0.907	26.741	-10.501	-10.501	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.041	-0.020	27.545	0.405	0.405	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.076	-0.044	27.277	0.320	0.320	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.110	-0.040	30.894	0.404	0.404	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.862	-0.937	33.465	-8.607	-8.607	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.084	-0.030	34.005	0.312	0.312	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.070	0.040	35.834	0.168	0.168	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.064	-0.051	39.302	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.060	-0.033	41.501	0.146	0.146	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.019	0.013	37.401	0.086	0.086	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.039	0.019	42.030	0.103	0.103	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.021	0.005	40.707	-0.146	-0.146	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.847	0.896	40.919	7.335	7.335	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.878	-0.934	41.042	-7.686	-7.686	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.051	0.012	37.422	-0.209	-0.209	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.814	-0.873	36.480	-8.129	-8.129	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.015	0.002	36.259	-0.230	-0.230	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.015	0.014	34.160	-0.216	-0.216	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.014	0.000	31.168	-0.346	-0.346	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.011	-0.009	31.406	-0.369	-0.369	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.884	0.957	31.947	8.637	8.637	0.000	0.000	0.000	0.000
202	A	203	ILE	0	0.024	0.014	27.766	-0.258	-0.258	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.018	-0.017	26.158	-0.455	-0.455	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.858	0.936	27.289	10.279	10.279	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.068	-0.036	25.149	-0.565	-0.565	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.013	-0.003	22.561	-0.407	-0.407	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.057	-0.002	22.622	-0.409	-0.409	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.935	-0.969	18.268	-15.285	-15.285	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.873	-0.926	20.935	-12.731	-12.731	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.804	0.874	23.637	10.926	10.926	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.011	0.003	27.391	-0.148	-0.148	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.802	-0.894	29.874	-9.667	-9.667	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.811	-0.922	30.957	-8.780	-8.780	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.005	0.015	30.582	0.107	0.107	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.063	-0.043	25.743	0.069	0.069	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.005	0.014	26.829	-0.402	-0.402	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.019	-0.001	29.184	0.300	0.300	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.010	0.008	30.863	-0.259	-0.259	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.005	-0.001	33.648	0.245	0.245	0.000	0.000	0.000	0.000
220	A	221	CYS	0	-0.034	-0.005	35.381	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.001	0.025	37.477	0.082	0.082	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.002	-0.013	39.793	0.085	0.085	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.924	0.976	43.436	6.721	6.721	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.034	-0.029	46.207	0.035	0.035	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.866	-0.931	45.340	-6.647	-6.647	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.007	0.007	43.846	0.026	0.026	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.002	-0.008	34.123	-0.119	-0.119	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.858	0.926	39.559	7.254	7.254	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.030	0.017	34.112	-0.142	-0.142	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.097	-0.070	36.576	0.344	0.344	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.816	-0.896	36.548	-7.751	-7.751	0.000	0.000	0.000	0.000
232	A	233	ASN	0	0.033	0.010	34.233	-0.179	-0.179	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.864	-0.939	36.793	-7.760	-7.760	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.842	0.910	40.227	7.455	7.455	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.024	-0.023	33.771	-0.058	-0.058	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.004	0.000	36.999	-0.087	-0.087	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.883	-0.926	37.999	-7.099	-7.099	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.011	0.012	38.154	0.023	0.023	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.005	0.008	33.224	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.827	0.914	36.819	8.120	8.120	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.876	-0.946	39.677	-7.194	-7.194	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.057	-0.023	34.278	0.072	0.072	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.856	0.920	34.108	8.806	8.806	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.912	-0.966	39.061	-6.945	-6.945	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.845	0.931	41.009	7.425	7.425	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.857	-0.930	34.967	-9.019	-9.019	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.095	-0.036	39.271	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.082	-0.046	41.890	0.209	0.209	0.000	0.000	0.000	0.000
249	A	250	GLU	-2	-1.903	-1.932	38.502	-15.644	-15.644	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:PHE)