FMO DATABASE

FMODB ID: 7GR8K

Calculation Name: 5J9U-G-Xray372

Preferred Name:

Target Type:

Ligand Name: n(6)-acetyllysine

ligand 3-letter code: ALY

PDB ID: 5J9U

Chain ID: G

ChEMBL ID:

UniProt ID: P47128

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3655560.541222
FMO2-HF: Nuclear repulsion	3530292.355415
FMO2-HF: Total energy	-125268.185807
FMO2-MP2: Total energy	-125634.023595

3D Structure

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(G:58:ARG)

Summations of interaction energy for fragment #1(G:58: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.
-1.686	2.034	-0.025	-1.951	-1.745	0.007

Interaction energy analysis for fragmet #1(G:58:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.022 / q_NPA : 1.007

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	G	60	ILE	0	-0.036	-0.028	3.815	-3.522	0.015	-0.024	-1.938	-1.576	0.007
4	G	61	SER	0	0.045	0.023	4.309	-0.719	-0.536	-0.001	-0.013	-0.169	0.000
5	G	62	VAL	0	-0.012	0.011	6.139	0.537	0.537	0.000	0.000	0.000	0.000
6	G	63	LYS	1	0.977	0.978	9.464	21.898	21.898	0.000	0.000	0.000	0.000
7	G	64	GLN	0	0.002	0.006	11.050	0.098	0.098	0.000	0.000	0.000	0.000
8	G	65	HIS	0	-0.003	0.011	9.246	0.215	0.215	0.000	0.000	0.000	0.000
9	G	66	LEU	0	0.033	0.016	11.348	0.715	0.715	0.000	0.000	0.000	0.000
10	G	67	LYS	1	0.913	0.953	12.781	18.113	18.113	0.000	0.000	0.000	0.000
11	G	68	ILE	0	0.031	0.014	15.220	0.529	0.529	0.000	0.000	0.000	0.000
12	G	69	TYR	0	-0.005	-0.005	17.390	-0.413	-0.413	0.000	0.000	0.000	0.000
13	G	70	LEU	0	-0.016	-0.028	17.645	-0.061	-0.061	0.000	0.000	0.000	0.000
14	G	71	PRO	0	0.037	0.037	21.752	0.217	0.217	0.000	0.000	0.000	0.000
15	G	72	ASN	0	-0.038	-0.010	24.022	0.282	0.282	0.000	0.000	0.000	0.000
16	G	73	ASP	-1	-0.804	-0.898	21.811	-11.916	-11.916	0.000	0.000	0.000	0.000
17	G	74	LEU	0	-0.039	-0.037	17.396	-0.119	-0.119	0.000	0.000	0.000	0.000
18	G	75	LYS	1	0.959	1.001	19.784	11.015	11.015	0.000	0.000	0.000	0.000
19	G	76	HIS	1	0.821	0.883	16.545	14.024	14.024	0.000	0.000	0.000	0.000
20	G	119	ASP	-1	-0.848	-0.912	21.619	-12.760	-12.760	0.000	0.000	0.000	0.000
21	G	120	TYR	0	-0.078	-0.037	14.772	-0.513	-0.513	0.000	0.000	0.000	0.000
22	G	121	ILE	0	0.030	0.019	20.803	0.431	0.431	0.000	0.000	0.000	0.000
23	G	122	PRO	0	0.018	0.013	22.664	-0.337	-0.337	0.000	0.000	0.000	0.000
24	G	123	THR	0	-0.049	-0.038	23.806	0.222	0.222	0.000	0.000	0.000	0.000
25	G	124	PRO	0	-0.015	-0.012	25.717	-0.123	-0.123	0.000	0.000	0.000	0.000
26	G	125	ASP	-1	-0.783	-0.870	26.024	-10.567	-10.567	0.000	0.000	0.000	0.000
27	G	126	ALA	0	-0.110	-0.061	27.402	0.368	0.368	0.000	0.000	0.000	0.000
28	G	127	SER	0	-0.016	-0.006	29.379	0.056	0.056	0.000	0.000	0.000	0.000
29	G	128	MET	0	-0.039	-0.021	32.947	0.020	0.020	0.000	0.000	0.000	0.000
30	G	129	THR	0	-0.005	-0.007	34.750	0.068	0.068	0.000	0.000	0.000	0.000
31	G	130	TRP	0	0.028	0.016	38.146	-0.060	-0.060	0.000	0.000	0.000	0.000
32	G	131	ASN	0	0.001	-0.005	41.494	-0.024	-0.024	0.000	0.000	0.000	0.000
33	G	132	GLU	-1	-0.899	-0.952	43.596	-6.282	-6.282	0.000	0.000	0.000	0.000
34	G	133	TYR	0	-0.001	0.015	44.186	0.119	0.119	0.000	0.000	0.000	0.000
35	G	134	ASP	-1	-0.884	-0.959	46.267	-6.224	-6.224	0.000	0.000	0.000	0.000
36	G	135	LYS	1	0.854	0.916	48.569	5.863	5.863	0.000	0.000	0.000	0.000
37	G	136	PHE	0	0.023	0.018	49.279	0.085	0.085	0.000	0.000	0.000	0.000
38	G	137	TYR	0	-0.047	-0.015	47.497	0.063	0.063	0.000	0.000	0.000	0.000
39	G	138	THR	0	-0.024	-0.008	50.598	-0.003	-0.003	0.000	0.000	0.000	0.000
40	G	139	GLY	0	0.015	0.007	53.406	0.089	0.089	0.000	0.000	0.000	0.000
41	G	140	SER	0	-0.058	-0.031	53.466	-0.065	-0.065	0.000	0.000	0.000	0.000
42	G	141	PHE	0	0.026	0.011	52.442	0.081	0.081	0.000	0.000	0.000	0.000
43	G	142	GLN	0	-0.027	-0.016	53.804	-0.075	-0.075	0.000	0.000	0.000	0.000
44	G	143	GLU	-1	-0.930	-0.951	51.981	-5.727	-5.727	0.000	0.000	0.000	0.000
45	G	144	THR	0	-0.039	-0.024	54.915	0.086	0.086	0.000	0.000	0.000	0.000
46	G	145	THR	0	-0.011	-0.010	56.326	-0.063	-0.063	0.000	0.000	0.000	0.000
47	G	146	SER	0	-0.027	-0.009	56.980	-0.057	-0.057	0.000	0.000	0.000	0.000
48	G	147	TYR	0	0.016	-0.001	51.553	-0.031	-0.031	0.000	0.000	0.000	0.000
49	G	148	ILE	0	0.067	0.039	53.454	0.099	0.099	0.000	0.000	0.000	0.000
50	G	149	LYS	1	0.867	0.932	56.685	5.093	5.093	0.000	0.000	0.000	0.000
51	G	150	PHE	0	0.040	0.006	57.088	0.064	0.064	0.000	0.000	0.000	0.000
52	G	151	SER	0	-0.060	-0.058	58.567	-0.039	-0.039	0.000	0.000	0.000	0.000
53	G	152	ALA	0	0.019	0.057	60.269	0.031	0.031	0.000	0.000	0.000	0.000
54	G	153	THR	0	-0.006	-0.004	58.428	-0.096	-0.096	0.000	0.000	0.000	0.000
55	G	154	VAL	0	0.060	0.015	54.159	0.014	0.014	0.000	0.000	0.000	0.000
56	G	155	GLU	-1	-0.892	-0.948	57.359	-5.198	-5.198	0.000	0.000	0.000	0.000
57	G	156	ASP	-1	-0.886	-0.933	60.590	-4.782	-4.782	0.000	0.000	0.000	0.000
58	G	157	CYS	0	-0.144	-0.082	58.099	0.049	0.049	0.000	0.000	0.000	0.000
59	G	158	CYS	0	-0.034	-0.020	57.623	-0.084	-0.084	0.000	0.000	0.000	0.000
60	G	159	GLY	0	-0.033	0.002	59.849	0.006	0.006	0.000	0.000	0.000	0.000
61	G	160	THR	0	-0.004	-0.017	63.376	0.053	0.053	0.000	0.000	0.000	0.000
62	G	161	ASN	0	0.008	0.006	62.286	-0.065	-0.065	0.000	0.000	0.000	0.000
63	G	162	TYR	0	-0.113	-0.068	61.419	-0.054	-0.054	0.000	0.000	0.000	0.000
64	G	163	ASN	0	0.039	0.021	57.575	0.032	0.032	0.000	0.000	0.000	0.000
65	G	164	MET	0	-0.065	-0.020	60.078	0.036	0.036	0.000	0.000	0.000	0.000
66	G	165	ASP	-1	-0.776	-0.876	57.237	-5.204	-5.204	0.000	0.000	0.000	0.000
67	G	166	GLU	-1	-0.836	-0.935	53.717	-5.495	-5.495	0.000	0.000	0.000	0.000
68	G	167	ARG	1	0.779	0.887	57.962	4.928	4.928	0.000	0.000	0.000	0.000
69	G	168	ASP	-1	-0.710	-0.818	60.958	-4.757	-4.757	0.000	0.000	0.000	0.000
70	G	169	GLU	-1	-0.941	-0.954	58.540	-5.098	-5.098	0.000	0.000	0.000	0.000
71	G	170	THR	0	-0.055	-0.035	60.648	0.091	0.091	0.000	0.000	0.000	0.000
72	G	171	PHE	0	0.008	0.003	63.337	0.109	0.109	0.000	0.000	0.000	0.000
73	G	172	LEU	0	0.043	0.018	65.650	0.107	0.107	0.000	0.000	0.000	0.000
74	G	173	ASN	0	0.008	-0.001	62.891	0.129	0.129	0.000	0.000	0.000	0.000
75	G	174	GLU	-1	-1.015	-1.016	64.061	-4.684	-4.684	0.000	0.000	0.000	0.000
76	G	175	GLN	0	-0.053	-0.027	68.227	0.111	0.111	0.000	0.000	0.000	0.000
77	G	176	VAL	0	-0.086	-0.030	70.562	0.088	0.088	0.000	0.000	0.000	0.000
78	G	177	ASN	0	0.057	0.057	69.158	0.135	0.135	0.000	0.000	0.000	0.000
79	G	178	LYS	1	0.943	1.004	68.423	4.438	4.438	0.000	0.000	0.000	0.000
80	G	179	GLY	0	0.010	-0.020	71.876	-0.007	-0.007	0.000	0.000	0.000	0.000
81	G	180	SER	0	-0.092	-0.054	74.780	0.079	0.079	0.000	0.000	0.000	0.000
82	G	181	SER	0	-0.003	-0.004	76.260	-0.009	-0.009	0.000	0.000	0.000	0.000
83	G	182	ASP	-1	-0.936	-0.972	77.137	-3.982	-3.982	0.000	0.000	0.000	0.000
84	G	183	ILE	0	0.011	0.017	70.522	-0.012	-0.012	0.000	0.000	0.000	0.000
85	G	184	LEU	0	-0.032	-0.034	70.384	0.031	0.031	0.000	0.000	0.000	0.000
86	G	185	THR	0	0.007	-0.002	67.140	-0.055	-0.055	0.000	0.000	0.000	0.000
87	G	186	GLU	-1	-0.829	-0.921	61.855	-4.897	-4.897	0.000	0.000	0.000	0.000
88	G	187	ASP	-1	-0.803	-0.895	64.630	-4.734	-4.734	0.000	0.000	0.000	0.000
89	G	188	GLU	-1	-0.816	-0.901	66.268	-4.196	-4.196	0.000	0.000	0.000	0.000
90	G	189	PHE	0	-0.023	-0.023	65.150	0.068	0.068	0.000	0.000	0.000	0.000
91	G	190	GLU	-1	-0.800	-0.908	61.948	-4.873	-4.873	0.000	0.000	0.000	0.000
92	G	191	ILE	0	-0.044	-0.010	66.493	0.027	0.027	0.000	0.000	0.000	0.000
93	G	192	LEU	0	-0.014	-0.002	69.447	0.043	0.043	0.000	0.000	0.000	0.000
94	G	193	CYS	0	0.024	0.067	67.022	0.034	0.034	0.000	0.000	0.000	0.000
95	G	194	SER	0	0.017	0.010	66.751	-0.029	-0.029	0.000	0.000	0.000	0.000
96	G	195	SER	0	-0.128	-0.106	68.083	0.033	0.033	0.000	0.000	0.000	0.000
97	G	196	PHE	0	-0.014	-0.027	70.531	0.062	0.062	0.000	0.000	0.000	0.000
98	G	197	GLU	-1	-0.781	-0.905	65.842	-4.663	-4.663	0.000	0.000	0.000	0.000
99	G	198	HIS	0	-0.010	0.004	69.186	-0.043	-0.043	0.000	0.000	0.000	0.000
100	G	199	ALA	0	0.002	-0.001	70.801	0.038	0.038	0.000	0.000	0.000	0.000
101	G	200	ILE	0	-0.015	-0.010	71.215	0.047	0.047	0.000	0.000	0.000	0.000
102	G	201	HIS	0	0.011	0.013	65.592	0.071	0.071	0.000	0.000	0.000	0.000
103	G	202	GLU	-1	-0.993	-0.976	71.101	-4.078	-4.078	0.000	0.000	0.000	0.000
104	G	203	ARG	1	0.843	0.912	74.319	3.942	3.942	0.000	0.000	0.000	0.000
105	G	204	GLN	0	-0.059	-0.030	74.370	0.021	0.021	0.000	0.000	0.000	0.000
106	G	205	PRO	0	0.043	0.023	71.664	-0.054	-0.054	0.000	0.000	0.000	0.000
107	G	206	PHE	0	-0.073	-0.043	70.776	-0.065	-0.065	0.000	0.000	0.000	0.000
108	G	207	LEU	0	0.051	0.040	70.114	0.027	0.027	0.000	0.000	0.000	0.000
109	G	208	SER	0	0.002	0.005	67.752	0.042	0.042	0.000	0.000	0.000	0.000
110	G	209	MET	0	-0.098	-0.050	69.732	-0.032	-0.032	0.000	0.000	0.000	0.000
111	G	210	ASP	-1	-0.934	-0.972	72.583	-4.095	-4.095	0.000	0.000	0.000	0.000
112	G	211	PRO	0	0.010	0.012	69.966	0.034	0.034	0.000	0.000	0.000	0.000
113	G	212	GLU	-1	-0.924	-0.960	72.358	-4.240	-4.240	0.000	0.000	0.000	0.000
114	G	213	SER	0	-0.117	-0.039	74.925	0.058	0.058	0.000	0.000	0.000	0.000
115	G	214	ILE	0	0.024	0.009	72.043	0.032	0.032	0.000	0.000	0.000	0.000
116	G	215	LEU	0	-0.032	-0.021	75.813	0.053	0.053	0.000	0.000	0.000	0.000
117	G	216	SER	0	0.023	0.023	77.319	-0.045	-0.045	0.000	0.000	0.000	0.000
118	G	217	PHE	0	0.080	0.029	77.508	0.011	0.011	0.000	0.000	0.000	0.000
119	G	218	GLU	-1	-0.989	-0.999	79.508	-3.603	-3.603	0.000	0.000	0.000	0.000
120	G	219	GLU	-1	-0.889	-0.953	81.483	-3.795	-3.795	0.000	0.000	0.000	0.000
121	G	220	LEU	0	-0.010	0.000	75.413	0.016	0.016	0.000	0.000	0.000	0.000
122	G	221	LYS	1	0.992	0.993	80.060	3.720	3.720	0.000	0.000	0.000	0.000
123	G	222	PRO	0	-0.014	-0.014	81.501	-0.002	-0.002	0.000	0.000	0.000	0.000
124	G	223	THR	0	-0.055	-0.052	78.057	0.011	0.011	0.000	0.000	0.000	0.000
125	G	224	LEU	0	0.039	0.033	75.537	-0.021	-0.021	0.000	0.000	0.000	0.000
126	G	225	ILE	0	-0.033	0.024	78.451	-0.020	-0.020	0.000	0.000	0.000	0.000
127	G	226	LYS	1	0.886	0.949	80.830	3.815	3.815	0.000	0.000	0.000	0.000
128	G	227	SER	0	-0.075	-0.070	75.453	-0.012	-0.012	0.000	0.000	0.000	0.000
129	G	228	ASP	-1	-0.874	-0.908	76.550	-3.926	-3.926	0.000	0.000	0.000	0.000
130	G	229	MET	0	-0.031	-0.021	71.893	-0.056	-0.056	0.000	0.000	0.000	0.000
131	G	230	ALA	0	-0.017	-0.012	69.662	0.035	0.035	0.000	0.000	0.000	0.000
132	G	231	ASP	-1	-0.834	-0.909	70.386	-4.328	-4.328	0.000	0.000	0.000	0.000
133	G	232	PHE	0	0.001	-0.003	72.263	0.027	0.027	0.000	0.000	0.000	0.000
134	G	233	ASN	0	0.044	0.000	74.528	0.085	0.085	0.000	0.000	0.000	0.000
135	G	234	LEU	0	0.043	0.033	72.800	0.054	0.054	0.000	0.000	0.000	0.000
136	G	235	ARG	1	0.949	0.968	68.124	4.437	4.437	0.000	0.000	0.000	0.000
137	G	236	ASN	0	-0.019	-0.016	74.941	0.083	0.083	0.000	0.000	0.000	0.000
138	G	237	GLN	0	-0.019	0.001	78.455	0.018	0.018	0.000	0.000	0.000	0.000
139	G	238	LEU	0	0.044	0.019	74.172	0.050	0.050	0.000	0.000	0.000	0.000
140	G	239	ASN	0	0.012	0.013	77.717	0.012	0.012	0.000	0.000	0.000	0.000
141	G	240	HIS	1	0.857	0.895	78.999	3.783	3.783	0.000	0.000	0.000	0.000
142	G	241	GLU	-1	-0.868	-0.919	80.684	-3.791	-3.791	0.000	0.000	0.000	0.000
143	G	242	ILE	0	-0.017	-0.022	76.116	0.033	0.033	0.000	0.000	0.000	0.000
144	G	243	ASN	0	-0.106	-0.059	80.785	0.035	0.035	0.000	0.000	0.000	0.000
145	G	244	SER	0	0.024	0.039	78.225	0.035	0.035	0.000	0.000	0.000	0.000
146	G	245	HIS	0	-0.077	-0.043	81.168	0.027	0.027	0.000	0.000	0.000	0.000
147	G	246	LYS	1	0.969	0.985	79.787	3.733	3.733	0.000	0.000	0.000	0.000
148	G	247	THR	0	0.001	0.009	75.029	-0.016	-0.016	0.000	0.000	0.000	0.000
149	G	248	HIS	0	0.052	0.025	73.173	0.004	0.004	0.000	0.000	0.000	0.000
150	G	249	PHE	0	-0.033	-0.020	71.927	0.015	0.015	0.000	0.000	0.000	0.000
151	G	250	ILE	0	0.006	0.008	68.483	-0.027	-0.027	0.000	0.000	0.000	0.000
152	G	251	THR	0	-0.090	-0.064	67.260	0.007	0.007	0.000	0.000	0.000	0.000
153	G	252	GLN	0	-0.006	-0.025	62.465	-0.051	-0.051	0.000	0.000	0.000	0.000
154	G	253	PHE	0	-0.029	-0.003	61.674	-0.068	-0.068	0.000	0.000	0.000	0.000
155	G	254	ASP	-1	-0.757	-0.845	63.577	-4.525	-4.525	0.000	0.000	0.000	0.000
156	G	255	PRO	0	0.039	0.029	61.621	-0.001	-0.001	0.000	0.000	0.000	0.000
157	G	256	VAL	0	0.022	-0.020	63.557	0.068	0.068	0.000	0.000	0.000	0.000
158	G	257	SER	0	-0.011	-0.003	63.146	0.060	0.060	0.000	0.000	0.000	0.000
159	G	258	GLN	0	0.027	-0.004	63.734	0.100	0.100	0.000	0.000	0.000	0.000
160	G	259	MET	0	-0.083	-0.023	67.494	0.058	0.058	0.000	0.000	0.000	0.000
161	G	260	ASN	0	-0.067	-0.037	68.711	0.107	0.107	0.000	0.000	0.000	0.000
162	G	261	THR	0	-0.008	0.013	68.456	0.024	0.024	0.000	0.000	0.000	0.000
163	G	262	ARG	1	0.770	0.851	71.667	4.158	4.158	0.000	0.000	0.000	0.000
164	G	263	PRO	0	0.005	-0.005	74.076	-0.034	-0.034	0.000	0.000	0.000	0.000
165	G	264	LEU	0	0.089	0.041	73.410	0.028	0.028	0.000	0.000	0.000	0.000
166	G	265	ILE	0	0.002	-0.013	76.056	0.020	0.020	0.000	0.000	0.000	0.000
167	G	266	GLN	0	-0.007	-0.002	79.281	0.027	0.027	0.000	0.000	0.000	0.000
168	G	267	LEU	0	0.006	0.006	72.911	0.025	0.025	0.000	0.000	0.000	0.000
169	G	268	ILE	0	-0.005	0.000	77.111	-0.015	-0.015	0.000	0.000	0.000	0.000
170	G	269	GLU	-1	-0.960	-0.981	78.608	-3.706	-3.706	0.000	0.000	0.000	0.000
171	G	270	LYS	1	0.821	0.939	78.287	3.895	3.895	0.000	0.000	0.000	0.000
172	G	271	PHE	0	0.011	-0.015	74.797	0.004	0.004	0.000	0.000	0.000	0.000
173	G	272	GLY	0	0.041	0.029	75.873	-0.041	-0.041	0.000	0.000	0.000	0.000
174	G	273	SER	0	-0.023	-0.021	76.169	-0.016	-0.016	0.000	0.000	0.000	0.000
175	G	274	LYS	1	0.907	0.971	73.092	4.184	4.184	0.000	0.000	0.000	0.000
176	G	275	ILE	0	0.008	0.009	70.297	-0.042	-0.042	0.000	0.000	0.000	0.000
177	G	276	TYR	0	0.000	-0.016	71.792	-0.058	-0.058	0.000	0.000	0.000	0.000
178	G	277	ASP	-1	-0.895	-0.943	73.104	-4.076	-4.076	0.000	0.000	0.000	0.000
179	G	278	TYR	0	-0.092	-0.081	64.170	-0.031	-0.031	0.000	0.000	0.000	0.000
180	G	279	TRP	0	0.002	-0.020	67.054	-0.012	-0.012	0.000	0.000	0.000	0.000
181	G	280	ARG	1	0.903	0.952	69.015	4.090	4.090	0.000	0.000	0.000	0.000
182	G	281	GLU	-1	-0.908	-0.958	69.444	-4.354	-4.354	0.000	0.000	0.000	0.000
183	G	282	ARG	1	0.801	0.901	60.257	4.897	4.897	0.000	0.000	0.000	0.000
184	G	283	LYS	1	0.850	0.929	65.458	4.643	4.643	0.000	0.000	0.000	0.000
185	G	284	ILE	0	-0.010	0.007	67.726	-0.024	-0.024	0.000	0.000	0.000	0.000
186	G	285	GLU	-1	-0.839	-0.901	64.064	-4.848	-4.848	0.000	0.000	0.000	0.000
187	G	286	VAL	0	-0.085	-0.019	61.658	-0.063	-0.063	0.000	0.000	0.000	0.000
188	G	287	ASN	0	-0.022	-0.031	64.189	0.038	0.038	0.000	0.000	0.000	0.000
189	G	288	GLY	0	0.029	-0.002	67.140	0.022	0.022	0.000	0.000	0.000	0.000
190	G	289	TYR	0	-0.096	-0.041	62.917	0.005	0.005	0.000	0.000	0.000	0.000
191	G	290	GLU	-1	-0.871	-0.962	60.740	-4.816	-4.816	0.000	0.000	0.000	0.000
192	G	291	ILE	0	-0.001	0.002	61.229	-0.053	-0.053	0.000	0.000	0.000	0.000
193	G	292	PHE	0	0.012	0.014	57.421	-0.093	-0.093	0.000	0.000	0.000	0.000
194	G	293	PRO	0	-0.036	-0.029	53.514	0.013	0.013	0.000	0.000	0.000	0.000
195	G	294	GLN	0	0.040	0.034	55.608	-0.061	-0.061	0.000	0.000	0.000	0.000
196	G	295	LEU	0	-0.037	-0.019	51.222	-0.104	-0.104	0.000	0.000	0.000	0.000
197	G	296	LYS	1	0.969	1.000	53.660	5.567	5.567	0.000	0.000	0.000	0.000
198	G	297	PHE	0	0.004	-0.010	54.775	-0.083	-0.083	0.000	0.000	0.000	0.000
199	G	298	GLU	-1	-0.742	-0.868	57.409	-5.363	-5.363	0.000	0.000	0.000	0.000
200	G	299	ARG	1	0.978	0.994	59.030	4.842	4.842	0.000	0.000	0.000	0.000
201	G	300	PRO	0	0.023	0.007	62.817	-0.025	-0.025	0.000	0.000	0.000	0.000
202	G	301	GLY	0	-0.049	-0.028	64.468	0.069	0.069	0.000	0.000	0.000	0.000
203	G	302	GLU	-1	-0.954	-0.971	62.817	-4.895	-4.895	0.000	0.000	0.000	0.000
204	G	303	LYS	1	0.892	0.936	59.289	5.061	5.061	0.000	0.000	0.000	0.000
205	G	304	GLU	-1	-0.915	-0.943	56.734	-5.391	-5.391	0.000	0.000	0.000	0.000
206	G	305	GLU	-1	-0.924	-0.988	53.534	-5.798	-5.798	0.000	0.000	0.000	0.000
207	G	306	ILE	0	-0.044	-0.017	51.865	-0.110	-0.110	0.000	0.000	0.000	0.000
208	G	307	ASP	-1	-0.843	-0.925	50.882	-5.979	-5.979	0.000	0.000	0.000	0.000
209	G	308	PRO	0	-0.009	-0.014	47.102	-0.003	-0.003	0.000	0.000	0.000	0.000
210	G	309	TYR	0	-0.005	0.001	47.229	-0.097	-0.097	0.000	0.000	0.000	0.000
211	G	310	VAL	0	-0.014	0.014	50.637	0.083	0.083	0.000	0.000	0.000	0.000
212	G	311	CYS	0	-0.043	-0.025	50.864	-0.145	-0.145	0.000	0.000	0.000	0.000
213	G	312	PHE	0	-0.042	-0.028	49.476	0.110	0.110	0.000	0.000	0.000	0.000
214	G	313	ARG	1	0.965	1.002	51.348	5.992	5.992	0.000	0.000	0.000	0.000
215	G	314	ARG	1	0.951	0.964	56.203	5.124	5.124	0.000	0.000	0.000	0.000
216	G	315	ARG	1	0.800	0.881	56.655	5.543	5.543	0.000	0.000	0.000	0.000
217	G	316	GLU	-1	-0.977	-0.973	60.312	-5.031	-5.031	0.000	0.000	0.000	0.000
218	G	317	VAL	0	0.009	0.000	62.563	0.046	0.046	0.000	0.000	0.000	0.000
219	G	318	ARG	1	0.942	0.976	64.620	4.752	4.752	0.000	0.000	0.000	0.000
220	G	319	HIS	0	0.042	0.020	69.181	0.090	0.090	0.000	0.000	0.000	0.000
221	G	320	PRO	0	0.010	0.015	72.545	0.007	0.007	0.000	0.000	0.000	0.000
222	G	321	ARG	1	0.980	0.977	75.665	4.106	4.106	0.000	0.000	0.000	0.000
223	G	322	LYS	1	0.986	0.999	76.268	4.186	4.186	0.000	0.000	0.000	0.000
224	G	323	THR	0	-0.021	-0.031	80.491	0.066	0.066	0.000	0.000	0.000	0.000
225	G	324	ARG	1	1.032	1.009	82.725	3.588	3.588	0.000	0.000	0.000	0.000
226	G	325	ARG	1	0.912	0.970	84.960	3.633	3.633	0.000	0.000	0.000	0.000
227	G	326	ILE	0	0.087	0.045	84.162	-0.041	-0.041	0.000	0.000	0.000	0.000
228	G	327	ASP	-1	-0.835	-0.911	78.498	-4.002	-4.002	0.000	0.000	0.000	0.000
229	G	328	ILE	0	0.031	0.008	82.121	-0.013	-0.013	0.000	0.000	0.000	0.000
230	G	329	LEU	0	0.015	0.018	78.693	-0.006	-0.006	0.000	0.000	0.000	0.000
231	G	330	ASN	0	-0.024	-0.053	75.826	-0.047	-0.047	0.000	0.000	0.000	0.000
232	G	331	SER	0	-0.013	-0.003	78.468	-0.012	-0.012	0.000	0.000	0.000	0.000
233	G	332	GLN	0	0.011	0.005	81.184	-0.014	-0.014	0.000	0.000	0.000	0.000
234	G	333	ARG	1	0.934	0.983	75.549	4.116	4.116	0.000	0.000	0.000	0.000
235	G	334	LEU	0	0.031	0.028	75.868	-0.026	-0.026	0.000	0.000	0.000	0.000
236	G	335	ARG	1	0.930	0.955	78.244	3.734	3.734	0.000	0.000	0.000	0.000
237	G	336	ALA	0	0.008	0.003	79.454	0.013	0.013	0.000	0.000	0.000	0.000
238	G	337	LEU	0	0.037	0.017	72.863	0.001	0.001	0.000	0.000	0.000	0.000
239	G	338	HIS	0	0.008	-0.002	77.004	-0.043	-0.043	0.000	0.000	0.000	0.000
240	G	339	GLN	0	-0.037	-0.013	78.807	0.033	0.033	0.000	0.000	0.000	0.000
241	G	340	GLU	-1	-0.914	-0.963	76.622	-3.951	-3.951	0.000	0.000	0.000	0.000
242	G	341	LEU	0	0.001	-0.002	72.695	-0.028	-0.028	0.000	0.000	0.000	0.000
243	G	342	LYS	1	0.911	0.960	76.520	3.727	3.727	0.000	0.000	0.000	0.000
244	G	343	ASN	0	0.051	0.021	79.578	0.046	0.046	0.000	0.000	0.000	0.000
245	G	344	ALA	0	-0.033	-0.003	74.523	-0.002	-0.002	0.000	0.000	0.000	0.000
246	G	345	LYS	1	0.868	0.932	76.344	3.894	3.894	0.000	0.000	0.000	0.000
247	G	346	ASP	-1	-0.888	-0.938	77.383	-3.770	-3.770	0.000	0.000	0.000	0.000
248	G	347	LEU	0	-0.026	-0.025	77.477	0.015	0.015	0.000	0.000	0.000	0.000
249	G	348	ALA	0	0.017	0.010	74.147	-0.004	-0.004	0.000	0.000	0.000	0.000
250	G	349	LEU	0	0.007	0.014	75.848	-0.013	-0.013	0.000	0.000	0.000	0.000
251	G	350	LEU	0	0.002	-0.002	78.511	0.018	0.018	0.000	0.000	0.000	0.000
252	G	351	VAL	0	-0.025	-0.004	73.930	0.015	0.015	0.000	0.000	0.000	0.000
253	G	352	ALA	0	0.047	0.022	75.324	-0.012	-0.012	0.000	0.000	0.000	0.000
254	G	353	LYS	1	0.892	0.955	76.510	3.730	3.730	0.000	0.000	0.000	0.000
255	G	354	ARG	1	0.810	0.890	74.720	4.073	4.073	0.000	0.000	0.000	0.000
256	G	355	GLU	-1	-0.788	-0.895	73.875	-4.078	-4.078	0.000	0.000	0.000	0.000
257	G	356	ASN	0	0.023	0.026	76.898	-0.026	-0.026	0.000	0.000	0.000	0.000
258	G	357	VAL	0	-0.030	-0.021	78.719	0.026	0.026	0.000	0.000	0.000	0.000
259	G	358	SER	0	-0.053	-0.023	77.775	0.033	0.033	0.000	0.000	0.000	0.000
260	G	359	LEU	0	0.006	0.009	75.041	-0.010	-0.010	0.000	0.000	0.000	0.000
261	G	360	ASN	0	0.017	0.001	78.146	-0.002	-0.002	0.000	0.000	0.000	0.000
262	G	361	TRP	0	-0.003	0.008	79.790	0.013	0.013	0.000	0.000	0.000	0.000
263	G	362	ILE	0	0.021	0.012	75.940	0.024	0.024	0.000	0.000	0.000	0.000
264	G	363	ASN	0	-0.033	-0.022	77.129	-0.003	-0.003	0.000	0.000	0.000	0.000
265	G	364	ASP	-1	-0.916	-0.953	80.489	-3.597	-3.597	0.000	0.000	0.000	0.000
266	G	365	GLU	-1	-0.945	-0.976	81.655	-3.637	-3.637	0.000	0.000	0.000	0.000
267	G	366	LEU	0	-0.028	-0.010	76.597	0.017	0.017	0.000	0.000	0.000	0.000
268	G	367	LYS	1	0.966	0.988	81.107	3.576	3.576	0.000	0.000	0.000	0.000
269	G	368	ILE	0	-0.030	-0.024	83.966	0.045	0.045	0.000	0.000	0.000	0.000
270	G	369	PHE	0	-0.025	-0.018	81.123	0.042	0.042	0.000	0.000	0.000	0.000
271	G	370	ASP	-1	-0.875	-0.954	82.570	-3.684	-3.684	0.000	0.000	0.000	0.000
272	G	371	GLN	0	-0.035	-0.019	84.447	0.019	0.019	0.000	0.000	0.000	0.000
273	G	372	ARG	1	0.863	0.926	87.712	3.509	3.509	0.000	0.000	0.000	0.000
274	G	373	VAL	0	-0.044	-0.016	84.247	0.041	0.041	0.000	0.000	0.000	0.000
275	G	374	LYS	1	0.973	0.991	86.009	3.558	3.558	0.000	0.000	0.000	0.000
276	G	375	ILE	0	0.048	0.029	88.962	0.029	0.029	0.000	0.000	0.000	0.000
277	G	376	LYS	1	0.957	0.983	87.945	3.511	3.511	0.000	0.000	0.000	0.000
278	G	377	ASN	0	-0.032	-0.024	86.646	0.040	0.040	0.000	0.000	0.000	0.000
279	G	378	LEU	0	-0.016	0.005	91.082	0.014	0.014	0.000	0.000	0.000	0.000
280	G	379	LYS	1	0.812	0.916	93.940	3.213	3.213	0.000	0.000	0.000	0.000
281	G	380	ARG	1	0.916	0.943	89.537	3.413	3.413	0.000	0.000	0.000	0.000
282	G	381	SER	0	-0.017	0.008	94.569	0.024	0.024	0.000	0.000	0.000	0.000
283	G	382	LEU	0	0.005	0.005	96.471	0.024	0.024	0.000	0.000	0.000	0.000
284	G	383	ASN	0	-0.049	-0.014	99.194	0.014	0.014	0.000	0.000	0.000	0.000
285	G	384	ILE	0	0.005	0.019	100.199	0.032	0.032	0.000	0.000	0.000	0.000
286	G	385	SER	0	0.003	-0.008	100.181	-0.039	-0.039	0.000	0.000	0.000	0.000
287	G	386	GLY	0	0.055	0.023	102.161	0.007	0.007	0.000	0.000	0.000	0.000
288	G	387	GLU	-1	-0.923	-0.966	99.216	-3.099	-3.099	0.000	0.000	0.000	0.000
289	G	388	ASP	-1	-0.889	-0.970	96.550	-3.226	-3.226	0.000	0.000	0.000	0.000
290	G	389	ASP	-1	-0.925	-0.951	96.399	-3.128	-3.128	0.000	0.000	0.000	0.000
291	G	390	ASP	-1	-0.880	-0.940	94.480	-3.251	-3.251	0.000	0.000	0.000	0.000
292	G	391	LEU	0	-0.085	-0.053	92.116	-0.055	-0.055	0.000	0.000	0.000	0.000
293	G	392	ILE	0	-0.038	-0.008	91.096	-0.049	-0.049	0.000	0.000	0.000	0.000
294	G	393	ASN	0	0.034	0.030	86.624	0.037	0.037	0.000	0.000	0.000	0.000
295	G	394	HIS	0	-0.001	0.007	91.033	0.018	0.018	0.000	0.000	0.000	0.000
296	G	395	LYS	1	0.963	0.976	91.595	3.335	3.335	0.000	0.000	0.000	0.000
297	G	396	ARG	1	0.985	0.987	92.618	3.303	3.303	0.000	0.000	0.000	0.000
298	G	397	LYS	1	0.958	0.976	92.731	3.207	3.207	0.000	0.000	0.000	0.000
299	G	398	ARG	1	1.004	0.993	82.372	3.671	3.671	0.000	0.000	0.000	0.000
300	G	399	PRO	0	0.017	0.027	86.413	-0.019	-0.019	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(G:58:ARG)