FMO DATABASE

FMODB ID: Y15Y2

Calculation Name: 6EF2-C-Other547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | adenosine-5'-diphosphate

Ligand 3-letter code: ATP | ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6EF2

Chain ID: C

ChEMBL ID:

UniProt ID: P07818

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-04

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	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2913990.667122
FMO2-HF: Nuclear repulsion	2821167.152512
FMO2-HF: Total energy	-92823.51461
FMO2-MP2: Total energy	-93098.184907

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:ARG)

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

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.
-130.67	-125.461	1.43	-2.286	-4.352	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.822 / q_NPA : 1.903

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	0.020	0.006	2.623	-19.447	-14.470	1.432	-2.273	-4.136	-0.016
4	A	7	ASP	-1	-0.701	-0.840	5.224	-60.826	-60.723	-0.001	-0.002	-0.099	0.000
9	A	12	ILE	0	-0.068	-0.036	4.117	-4.313	-4.184	-0.001	-0.011	-0.117	0.000
5	A	8	SER	0	-0.043	-0.013	6.822	4.255	4.255	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.923	0.953	6.257	62.407	62.407	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.052	0.027	9.103	-3.192	-3.192	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.039	-0.006	8.767	0.326	0.326	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.029	0.026	7.429	2.686	2.686	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.049	-0.071	6.566	-10.725	-10.725	0.000	0.000	0.000	0.000
12	A	15	PRO	0	-0.041	-0.030	6.433	4.679	4.679	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.797	-0.838	9.028	-56.034	-56.034	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.008	0.015	11.559	3.214	3.214	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.835	0.900	11.575	42.873	42.873	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.033	0.015	10.648	-4.635	-4.635	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.053	-0.050	8.515	2.885	2.885	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.043	-0.023	11.612	4.372	4.372	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.023	0.010	13.209	2.344	2.344	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.765	-0.878	14.849	-37.297	-37.297	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.045	-0.034	10.776	-1.168	-1.168	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.007	0.018	16.582	1.306	1.306	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.051	-0.031	19.400	1.600	1.600	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.874	-0.936	19.300	-26.906	-26.906	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.064	-0.022	21.544	1.173	1.173	0.000	0.000	0.000	0.000
26	A	29	ILE	0	-0.014	-0.024	22.911	1.004	1.004	0.000	0.000	0.000	0.000
27	A	30	SER	0	0.005	0.007	23.945	1.305	1.305	0.000	0.000	0.000	0.000
28	A	31	HIS	0	0.002	0.011	21.783	1.448	1.448	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.047	-0.011	27.032	0.793	0.793	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.011	0.006	29.947	0.141	0.141	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.013	-0.004	33.667	-0.488	-0.488	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.001	0.000	35.275	0.375	0.375	0.000	0.000	0.000	0.000
33	A	36	ILE	0	0.016	0.005	36.378	-0.349	-0.349	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.003	0.003	38.887	0.270	0.270	0.000	0.000	0.000	0.000
35	A	38	ILE	0	0.004	-0.001	40.542	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	39	MET	0	-0.014	0.000	43.290	0.179	0.179	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.020	0.008	45.076	0.006	0.006	0.000	0.000	0.000	0.000
38	A	41	SER	0	0.002	-0.006	48.760	0.097	0.097	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.825	-0.930	52.077	-11.385	-11.385	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.006	0.009	49.429	0.110	0.110	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.035	0.002	42.992	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.001	0.002	45.437	0.197	0.197	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.021	-0.011	40.211	-0.382	-0.382	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.023	0.003	41.520	0.413	0.413	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.026	-0.016	39.273	-0.464	-0.464	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.788	-0.867	37.483	-16.075	-16.075	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.814	0.892	36.997	14.396	14.396	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.872	0.921	29.643	20.233	20.233	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.005	-0.002	35.302	-0.146	-0.146	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.008	-0.002	37.831	0.090	0.090	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.006	0.002	40.457	0.161	0.161	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.023	-0.003	42.770	0.030	0.030	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.046	-0.020	45.034	0.239	0.239	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.014	-0.008	40.003	-0.184	-0.184	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.884	-0.923	44.376	-13.517	-13.517	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.016	-0.010	43.328	-0.207	-0.207	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.930	-0.969	44.857	-12.915	-12.915	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.044	-0.042	48.125	0.237	0.237	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.026	-0.005	43.428	0.060	0.060	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.057	-0.034	42.576	-0.238	-0.238	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.924	-0.951	37.091	-17.063	-17.063	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.797	0.888	33.270	17.879	17.879	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.015	0.007	38.328	-0.277	-0.277	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.050	0.043	37.077	0.492	0.492	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.866	0.931	40.586	13.277	13.277	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.023	-0.018	36.709	-0.147	-0.147	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.022	0.009	41.166	0.157	0.157	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.894	-0.962	44.581	-12.823	-12.823	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.813	0.891	45.936	12.600	12.600	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.036	-0.012	40.064	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.014	0.004	41.978	0.022	0.022	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.018	-0.013	36.667	-0.214	-0.214	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.049	0.028	37.303	0.281	0.281	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.015	-0.001	32.464	-0.522	-0.522	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.010	0.001	30.511	0.244	0.244	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.020	0.013	27.432	-0.292	-0.292	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.024	-0.012	23.452	0.435	0.435	0.000	0.000	0.000	0.000
78	A	81	THR	0	0.069	0.033	28.038	0.268	0.268	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.077	0.033	29.071	0.231	0.231	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.828	-0.890	25.152	-24.365	-24.365	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.023	0.010	27.928	-0.227	-0.227	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.893	-0.950	30.766	-17.316	-17.316	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.010	-0.011	27.397	0.516	0.516	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.014	0.019	27.587	0.157	0.157	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.026	0.011	31.643	0.464	0.464	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.015	-0.019	35.130	0.927	0.927	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.020	-0.006	31.736	0.232	0.232	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.023	-0.018	34.561	0.346	0.346	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.868	0.930	36.243	15.718	15.718	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.002	0.013	37.040	0.422	0.422	0.000	0.000	0.000	0.000
91	A	94	HIS	0	0.030	0.010	36.100	0.127	0.127	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.017	0.005	38.253	0.233	0.233	0.000	0.000	0.000	0.000
93	A	96	GLN	0	0.042	0.017	41.051	0.456	0.456	0.000	0.000	0.000	0.000
94	A	97	ASN	0	-0.058	-0.037	38.839	0.594	0.594	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.005	0.009	40.766	-0.145	-0.145	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.049	0.032	42.735	0.247	0.247	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.864	0.933	44.474	13.467	13.467	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.083	-0.040	43.509	0.242	0.242	0.000	0.000	0.000	0.000
99	A	102	TYR	0	0.007	-0.001	41.856	0.178	0.178	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.083	-0.032	47.856	0.296	0.296	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.886	-0.924	47.527	-12.477	-12.477	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.841	-0.919	46.713	-13.136	-13.136	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.047	-0.029	39.468	-0.162	-0.162	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.070	0.034	41.563	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.002	-0.004	38.808	-0.444	-0.444	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.766	-0.841	35.226	-17.637	-17.637	0.000	0.000	0.000	0.000
107	A	110	ILE	0	0.021	0.003	35.602	-0.599	-0.599	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.015	-0.003	35.268	-0.414	-0.414	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.002	0.000	31.970	-0.514	-0.514	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.834	0.900	31.278	17.023	17.023	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.877	0.940	30.254	17.843	17.843	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.028	0.001	30.335	-0.184	-0.184	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.067	-0.040	27.210	-0.694	-0.694	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.820	-0.912	25.421	-21.354	-21.354	0.000	0.000	0.000	0.000
115	A	118	ILE	0	-0.001	-0.010	24.639	-0.824	-0.824	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.841	0.933	23.478	21.770	21.770	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.012	0.009	19.027	-0.558	-0.558	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.050	0.016	19.765	-1.381	-1.381	0.000	0.000	0.000	0.000
119	A	122	TYR	0	-0.047	-0.035	19.565	-1.162	-1.162	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.029	-0.014	16.088	-1.381	-1.381	0.000	0.000	0.000	0.000
121	A	124	GLN	0	-0.031	-0.008	14.604	-1.351	-1.351	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.008	0.018	14.914	-0.789	-0.789	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.033	0.013	15.465	1.494	1.494	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.065	-0.030	13.630	-1.510	-1.510	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.013	-0.012	14.576	0.508	0.508	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.807	0.869	16.144	25.249	25.249	0.000	0.000	0.000	0.000
127	A	130	PRO	0	0.066	0.043	16.752	1.270	1.270	0.000	0.000	0.000	0.000
128	A	131	PHE	0	-0.006	-0.014	19.747	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.053	0.027	23.286	0.229	0.229	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.025	-0.014	23.908	0.609	0.609	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.012	-0.012	27.145	-0.461	-0.461	0.000	0.000	0.000	0.000
132	A	135	PHE	0	-0.040	-0.010	29.162	0.383	0.383	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.022	0.014	32.538	-0.258	-0.258	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.002	-0.021	32.077	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.050	0.022	37.727	0.065	0.065	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.003	-0.015	41.500	0.050	0.050	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.022	-0.013	43.726	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.820	-0.922	43.092	-14.282	-14.282	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.843	-0.917	46.382	-12.596	-12.596	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.866	0.939	42.606	14.009	14.009	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.058	-0.035	41.869	-0.105	-0.105	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.047	0.052	45.684	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	TYR	0	-0.031	-0.032	46.215	-0.137	-0.137	0.000	0.000	0.000	0.000
144	A	147	GLN	0	-0.005	-0.002	40.877	-0.559	-0.559	0.000	0.000	0.000	0.000
145	A	148	LEU	0	0.000	0.004	38.895	0.080	0.080	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.010	-0.010	34.859	-0.429	-0.429	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.007	-0.002	31.060	0.156	0.156	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.018	-0.006	28.762	-0.361	-0.361	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.056	0.022	23.978	-0.518	-0.518	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.004	0.003	22.108	0.233	0.233	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.013	-0.001	20.519	-0.125	-0.125	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.038	0.022	21.499	-0.339	-0.339	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.055	-0.023	24.249	0.777	0.777	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.006	-0.029	26.107	-0.248	-0.248	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.053	-0.031	29.808	-0.235	-0.235	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.036	0.028	32.737	0.124	0.124	0.000	0.000	0.000	0.000
157	A	160	TRP	0	-0.016	-0.015	32.076	0.099	0.099	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.889	0.938	38.028	14.479	14.479	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.027	-0.009	40.043	0.324	0.324	0.000	0.000	0.000	0.000
160	A	163	ILE	0	-0.040	0.005	33.922	-0.199	-0.199	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.032	0.010	35.044	0.465	0.465	0.000	0.000	0.000	0.000
162	A	165	VAL	0	-0.040	-0.019	30.978	-0.628	-0.628	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.028	0.017	30.420	0.565	0.565	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.030	0.004	30.052	-0.293	-0.293	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.014	-0.007	30.460	0.014	0.014	0.000	0.000	0.000	0.000
166	A	169	THR	0	0.031	0.025	30.369	0.659	0.659	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.002	0.002	30.248	0.456	0.456	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.021	0.013	32.428	0.369	0.369	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.012	0.003	35.435	0.489	0.489	0.000	0.000	0.000	0.000
170	A	173	GLN	0	0.058	0.016	33.855	0.419	0.419	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.017	-0.012	35.867	0.276	0.276	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.099	-0.044	38.329	0.371	0.371	0.000	0.000	0.000	0.000
173	A	176	LEU	0	0.063	0.031	39.418	0.190	0.190	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.086	-0.045	38.432	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.069	-0.035	40.989	0.158	0.158	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.881	-0.938	44.172	-14.057	-14.057	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.016	0.001	44.337	0.178	0.178	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.791	0.882	46.261	12.371	12.371	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.829	-0.907	46.972	-13.631	-13.631	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.962	-0.970	49.252	-11.462	-11.462	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.014	0.028	48.920	0.232	0.232	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.949	0.989	52.357	10.902	10.902	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.027	-0.030	51.450	-0.120	-0.120	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.843	-0.938	51.067	-11.881	-11.881	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.848	-0.908	51.126	-12.501	-12.501	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.063	0.011	46.748	-0.197	-0.197	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.051	-0.012	47.186	-0.309	-0.309	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.832	-0.907	48.357	-12.287	-12.287	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.023	0.028	44.725	-0.164	-0.164	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.008	-0.001	43.623	-0.296	-0.296	0.000	0.000	0.000	0.000
191	A	194	LEU	0	0.018	0.013	43.754	-0.310	-0.310	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.828	0.911	45.425	12.285	12.285	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.046	-0.023	40.628	-0.304	-0.304	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.016	0.005	39.419	-0.283	-0.283	0.000	0.000	0.000	0.000
195	A	198	SER	0	-0.042	-0.044	41.373	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.801	0.894	41.208	14.477	14.477	0.000	0.000	0.000	0.000
197	A	200	THR	0	-0.016	-0.008	35.792	-0.282	-0.282	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.007	0.007	36.403	-0.489	-0.489	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.899	-0.938	35.477	-16.665	-16.665	0.000	0.000	0.000	0.000
200	A	203	SER	0	-0.016	-0.020	37.017	0.282	0.282	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.013	-0.014	40.608	0.124	0.124	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.046	-0.009	43.764	0.315	0.315	0.000	0.000	0.000	0.000
203	A	206	LEU	0	0.004	-0.001	44.181	0.235	0.235	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.010	0.006	45.944	0.230	0.230	0.000	0.000	0.000	0.000
205	A	208	TYR	0	-0.032	-0.026	46.467	-0.107	-0.107	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.788	-0.902	45.750	-13.828	-13.828	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.878	0.934	39.167	15.175	15.175	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.024	-0.005	41.499	-0.471	-0.471	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.754	-0.872	41.441	-14.912	-14.912	0.000	0.000	0.000	0.000
210	A	213	PHE	0	0.020	-0.003	43.932	-0.236	-0.236	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.023	-0.019	44.761	0.153	0.153	0.000	0.000	0.000	0.000
212	A	215	THR	0	-0.042	-0.013	46.664	0.038	0.038	0.000	0.000	0.000	0.000
213	A	216	ILE	0	0.009	0.009	45.207	0.099	0.099	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.851	0.902	48.670	11.737	11.737	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.939	0.987	52.222	11.771	11.771	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.033	-0.021	54.233	0.173	0.173	0.000	0.000	0.000	0.000
217	A	220	ALA	0	-0.033	0.002	56.621	0.219	0.219	0.000	0.000	0.000	0.000
218	A	221	ASN	0	-0.004	-0.008	58.388	-0.102	-0.102	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.929	-0.953	59.838	-10.221	-10.221	0.000	0.000	0.000	0.000
220	A	223	GLY	0	-0.002	-0.001	58.127	-0.122	-0.122	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.836	-0.910	51.508	-12.208	-12.208	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.035	-0.030	49.671	-0.109	-0.109	0.000	0.000	0.000	0.000
223	A	226	TYR	0	-0.031	-0.009	53.000	0.163	0.163	0.000	0.000	0.000	0.000
224	A	227	GLN	0	0.025	0.021	45.743	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.801	0.895	50.085	11.837	11.837	0.000	0.000	0.000	0.000
226	A	229	ILE	0	0.047	0.020	45.648	-0.177	-0.177	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.044	-0.019	48.924	0.252	0.252	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.927	0.971	49.841	11.134	11.134	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.127	0.045	49.814	0.124	0.124	0.000	0.000	0.000	0.000
230	A	233	GLN	0	-0.013	-0.017	51.731	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.815	-0.903	53.681	-11.512	-11.512	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.027	0.028	49.001	0.040	0.040	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.972	0.985	51.896	11.567	11.567	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.893	-0.951	53.353	-10.846	-10.846	0.000	0.000	0.000	0.000
235	A	238	ILE	0	0.008	0.010	51.886	0.166	0.166	0.000	0.000	0.000	0.000
236	A	239	LEU	0	0.027	0.034	49.710	0.130	0.130	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.001	-0.004	52.713	0.081	0.081	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.774	0.889	55.864	11.023	11.023	0.000	0.000	0.000	0.000
239	A	242	THR	0	-0.036	-0.023	52.121	0.052	0.052	0.000	0.000	0.000	0.000
240	A	243	GLY	0	-0.024	-0.004	54.259	-0.077	-0.077	0.000	0.000	0.000	0.000
241	A	244	ILE	-1	-0.925	-0.954	49.695	-12.371	-12.371	0.000	0.000	0.000	0.000

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