FMO DATABASE

FMODB ID: 66QJZ

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	OptAll
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	-3666395.605572
FMO2-HF: Nuclear repulsion	3541124.194178
FMO2-HF: Total energy	-125271.411395
FMO2-MP2: Total energy	-125637.22501

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.
1.037	4.276	-0.017	-1.688	-1.535	0.006

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 : 1.027 / q_NPA : 1.012

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	-0.016	-0.015	3.885	-3.763	-0.736	-0.016	-1.670	-1.342	0.006
4	G	61	SER	0	0.060	0.043	4.136	-0.144	0.068	-0.001	-0.018	-0.193	0.000
5	G	62	VAL	0	-0.022	-0.015	5.852	0.407	0.407	0.000	0.000	0.000	0.000
6	G	63	LYS	1	0.948	0.971	9.345	23.373	23.373	0.000	0.000	0.000	0.000
7	G	64	GLN	0	0.053	0.025	10.992	-0.423	-0.423	0.000	0.000	0.000	0.000
8	G	65	HIS	0	-0.009	0.012	9.180	0.029	0.029	0.000	0.000	0.000	0.000
9	G	66	LEU	0	0.027	0.018	11.192	0.722	0.722	0.000	0.000	0.000	0.000
10	G	67	LYS	1	0.866	0.920	12.528	18.255	18.255	0.000	0.000	0.000	0.000
11	G	68	ILE	0	0.027	0.014	15.331	0.512	0.512	0.000	0.000	0.000	0.000
12	G	69	TYR	0	0.009	0.009	17.618	-0.401	-0.401	0.000	0.000	0.000	0.000
13	G	70	LEU	0	-0.013	-0.023	18.384	-0.086	-0.086	0.000	0.000	0.000	0.000
14	G	71	PRO	0	0.034	0.031	22.291	0.243	0.243	0.000	0.000	0.000	0.000
15	G	72	ASN	0	-0.013	-0.011	24.337	0.534	0.534	0.000	0.000	0.000	0.000
16	G	73	ASP	-1	-0.858	-0.915	21.897	-12.449	-12.449	0.000	0.000	0.000	0.000
17	G	74	LEU	0	-0.039	-0.028	18.068	0.016	0.016	0.000	0.000	0.000	0.000
18	G	75	LYS	1	0.945	0.986	19.461	10.813	10.813	0.000	0.000	0.000	0.000
19	G	76	HIS	1	0.855	0.912	16.227	14.633	14.633	0.000	0.000	0.000	0.000
20	G	119	ASP	-1	-0.848	-0.930	21.106	-13.197	-13.197	0.000	0.000	0.000	0.000
21	G	120	TYR	0	-0.071	-0.034	14.347	-0.296	-0.296	0.000	0.000	0.000	0.000
22	G	121	ILE	0	0.017	0.019	20.786	0.385	0.385	0.000	0.000	0.000	0.000
23	G	122	PRO	0	0.050	0.031	22.496	-0.406	-0.406	0.000	0.000	0.000	0.000
24	G	123	THR	0	-0.090	-0.068	24.065	0.208	0.208	0.000	0.000	0.000	0.000
25	G	124	PRO	0	0.014	0.007	25.955	-0.177	-0.177	0.000	0.000	0.000	0.000
26	G	125	ASP	-1	-0.818	-0.891	26.842	-10.337	-10.337	0.000	0.000	0.000	0.000
27	G	126	ALA	0	-0.082	-0.046	27.764	0.329	0.329	0.000	0.000	0.000	0.000
28	G	127	SER	0	-0.023	-0.010	29.959	0.093	0.093	0.000	0.000	0.000	0.000
29	G	128	MET	0	-0.019	-0.010	33.288	0.050	0.050	0.000	0.000	0.000	0.000
30	G	129	THR	0	-0.009	-0.004	35.154	0.070	0.070	0.000	0.000	0.000	0.000
31	G	130	TRP	0	-0.017	-0.019	38.566	-0.059	-0.059	0.000	0.000	0.000	0.000
32	G	131	ASN	0	-0.047	-0.046	41.621	-0.058	-0.058	0.000	0.000	0.000	0.000
33	G	132	GLU	-1	-0.797	-0.881	43.645	-6.457	-6.457	0.000	0.000	0.000	0.000
34	G	133	TYR	0	0.024	0.031	44.453	0.134	0.134	0.000	0.000	0.000	0.000
35	G	134	ASP	-1	-0.856	-0.938	46.547	-6.121	-6.121	0.000	0.000	0.000	0.000
36	G	135	LYS	1	0.805	0.885	48.917	6.075	6.075	0.000	0.000	0.000	0.000
37	G	136	PHE	0	0.025	0.022	49.729	0.083	0.083	0.000	0.000	0.000	0.000
38	G	137	TYR	0	-0.062	-0.021	47.420	0.048	0.048	0.000	0.000	0.000	0.000
39	G	138	THR	0	-0.024	-0.002	50.878	-0.017	-0.017	0.000	0.000	0.000	0.000
40	G	139	GLY	0	0.020	0.002	53.558	0.101	0.101	0.000	0.000	0.000	0.000
41	G	140	SER	0	-0.052	-0.019	53.815	-0.044	-0.044	0.000	0.000	0.000	0.000
42	G	141	PHE	0	0.033	0.012	53.100	0.065	0.065	0.000	0.000	0.000	0.000
43	G	142	GLN	0	-0.039	-0.024	54.284	-0.055	-0.055	0.000	0.000	0.000	0.000
44	G	143	GLU	-1	-0.944	-0.965	51.535	-5.792	-5.792	0.000	0.000	0.000	0.000
45	G	144	THR	0	-0.027	-0.015	55.114	0.074	0.074	0.000	0.000	0.000	0.000
46	G	145	THR	0	-0.006	-0.013	56.639	-0.032	-0.032	0.000	0.000	0.000	0.000
47	G	146	SER	0	-0.037	-0.004	57.517	-0.006	-0.006	0.000	0.000	0.000	0.000
48	G	147	TYR	0	0.014	-0.005	51.971	-0.006	-0.006	0.000	0.000	0.000	0.000
49	G	148	ILE	0	0.065	0.036	53.431	0.097	0.097	0.000	0.000	0.000	0.000
50	G	149	LYS	1	0.871	0.934	56.716	5.121	5.121	0.000	0.000	0.000	0.000
51	G	150	PHE	0	0.048	0.013	57.372	0.061	0.061	0.000	0.000	0.000	0.000
52	G	151	SER	0	-0.068	-0.050	59.039	-0.038	-0.038	0.000	0.000	0.000	0.000
53	G	152	ALA	0	0.001	0.037	60.613	0.041	0.041	0.000	0.000	0.000	0.000
54	G	153	THR	0	-0.048	-0.049	58.892	-0.104	-0.104	0.000	0.000	0.000	0.000
55	G	154	VAL	0	0.035	0.007	54.342	-0.005	-0.005	0.000	0.000	0.000	0.000
56	G	155	GLU	-1	-0.837	-0.926	57.424	-5.277	-5.277	0.000	0.000	0.000	0.000
57	G	156	ASP	-1	-0.856	-0.901	60.566	-4.812	-4.812	0.000	0.000	0.000	0.000
58	G	157	CYS	0	-0.123	-0.065	58.201	0.053	0.053	0.000	0.000	0.000	0.000
59	G	158	CYS	0	-0.043	-0.015	58.041	-0.076	-0.076	0.000	0.000	0.000	0.000
60	G	159	GLY	0	-0.021	0.000	60.169	0.020	0.020	0.000	0.000	0.000	0.000
61	G	160	THR	0	-0.024	-0.023	63.896	0.048	0.048	0.000	0.000	0.000	0.000
62	G	161	ASN	0	-0.018	-0.005	62.613	-0.017	-0.017	0.000	0.000	0.000	0.000
63	G	162	TYR	0	-0.061	-0.043	61.815	-0.059	-0.059	0.000	0.000	0.000	0.000
64	G	163	ASN	0	-0.033	-0.023	57.986	-0.083	-0.083	0.000	0.000	0.000	0.000
65	G	164	MET	0	-0.036	-0.006	60.647	0.035	0.035	0.000	0.000	0.000	0.000
66	G	165	ASP	-1	-0.750	-0.838	57.340	-5.233	-5.233	0.000	0.000	0.000	0.000
67	G	166	GLU	-1	-0.851	-0.940	53.962	-5.504	-5.504	0.000	0.000	0.000	0.000
68	G	167	ARG	1	0.760	0.868	58.246	4.925	4.925	0.000	0.000	0.000	0.000
69	G	168	ASP	-1	-0.733	-0.828	61.251	-4.762	-4.762	0.000	0.000	0.000	0.000
70	G	169	GLU	-1	-0.929	-0.957	58.745	-5.075	-5.075	0.000	0.000	0.000	0.000
71	G	170	THR	0	-0.003	-0.028	60.683	0.103	0.103	0.000	0.000	0.000	0.000
72	G	171	PHE	0	-0.021	-0.003	63.331	0.100	0.100	0.000	0.000	0.000	0.000
73	G	172	LEU	0	0.027	0.005	65.853	0.097	0.097	0.000	0.000	0.000	0.000
74	G	173	ASN	0	-0.027	-0.025	63.739	0.129	0.129	0.000	0.000	0.000	0.000
75	G	174	GLU	-1	-0.809	-0.895	65.558	-4.554	-4.554	0.000	0.000	0.000	0.000
76	G	175	GLN	0	-0.095	-0.050	68.365	0.115	0.115	0.000	0.000	0.000	0.000
77	G	176	VAL	0	-0.059	0.006	70.492	0.088	0.088	0.000	0.000	0.000	0.000
78	G	177	ASN	0	0.051	0.017	68.857	0.128	0.128	0.000	0.000	0.000	0.000
79	G	178	LYS	1	0.775	0.893	67.922	4.553	4.553	0.000	0.000	0.000	0.000
80	G	179	GLY	0	0.005	-0.009	71.894	-0.002	-0.002	0.000	0.000	0.000	0.000
81	G	180	SER	0	-0.083	-0.035	74.902	0.076	0.076	0.000	0.000	0.000	0.000
82	G	181	SER	0	-0.038	-0.025	76.444	-0.030	-0.030	0.000	0.000	0.000	0.000
83	G	182	ASP	-1	-0.833	-0.903	77.196	-4.000	-4.000	0.000	0.000	0.000	0.000
84	G	183	ILE	0	-0.010	0.008	70.808	-0.005	-0.005	0.000	0.000	0.000	0.000
85	G	184	LEU	0	-0.024	0.002	70.618	0.035	0.035	0.000	0.000	0.000	0.000
86	G	185	THR	0	0.016	-0.021	67.153	-0.050	-0.050	0.000	0.000	0.000	0.000
87	G	186	GLU	-1	-0.876	-0.950	62.283	-4.908	-4.908	0.000	0.000	0.000	0.000
88	G	187	ASP	-1	-0.788	-0.890	65.133	-4.704	-4.704	0.000	0.000	0.000	0.000
89	G	188	GLU	-1	-0.776	-0.847	66.506	-4.218	-4.218	0.000	0.000	0.000	0.000
90	G	189	PHE	0	0.009	-0.002	65.281	0.066	0.066	0.000	0.000	0.000	0.000
91	G	190	GLU	-1	-0.827	-0.903	61.864	-4.934	-4.934	0.000	0.000	0.000	0.000
92	G	191	ILE	0	-0.031	-0.020	66.463	0.023	0.023	0.000	0.000	0.000	0.000
93	G	192	LEU	0	-0.041	-0.014	69.413	0.044	0.044	0.000	0.000	0.000	0.000
94	G	193	CYS	0	0.016	0.029	67.129	0.051	0.051	0.000	0.000	0.000	0.000
95	G	194	SER	0	0.024	0.016	66.919	-0.031	-0.031	0.000	0.000	0.000	0.000
96	G	195	SER	0	-0.094	-0.069	68.191	0.039	0.039	0.000	0.000	0.000	0.000
97	G	196	PHE	0	-0.008	-0.007	70.805	0.064	0.064	0.000	0.000	0.000	0.000
98	G	197	GLU	-1	-0.721	-0.863	65.795	-4.683	-4.683	0.000	0.000	0.000	0.000
99	G	198	HIS	0	-0.052	-0.014	69.255	-0.042	-0.042	0.000	0.000	0.000	0.000
100	G	199	ALA	0	-0.007	-0.015	71.044	0.031	0.031	0.000	0.000	0.000	0.000
101	G	200	ILE	0	0.001	-0.004	71.523	0.053	0.053	0.000	0.000	0.000	0.000
102	G	201	HIS	0	-0.032	-0.025	65.844	0.075	0.075	0.000	0.000	0.000	0.000
103	G	202	GLU	-1	-0.904	-0.926	71.427	-4.048	-4.048	0.000	0.000	0.000	0.000
104	G	203	ARG	1	0.802	0.872	74.640	3.962	3.962	0.000	0.000	0.000	0.000
105	G	204	GLN	0	-0.045	-0.027	74.390	0.033	0.033	0.000	0.000	0.000	0.000
106	G	205	PRO	0	0.032	0.015	71.565	-0.054	-0.054	0.000	0.000	0.000	0.000
107	G	206	PHE	0	-0.073	-0.040	70.613	-0.059	-0.059	0.000	0.000	0.000	0.000
108	G	207	LEU	0	0.050	0.041	70.677	0.009	0.009	0.000	0.000	0.000	0.000
109	G	208	SER	0	0.008	0.009	67.792	0.041	0.041	0.000	0.000	0.000	0.000
110	G	209	MET	0	-0.105	-0.052	69.912	-0.035	-0.035	0.000	0.000	0.000	0.000
111	G	210	ASP	-1	-0.903	-0.954	72.826	-4.110	-4.110	0.000	0.000	0.000	0.000
112	G	211	PRO	0	0.015	0.017	70.030	0.033	0.033	0.000	0.000	0.000	0.000
113	G	212	GLU	-1	-0.814	-0.890	72.300	-4.241	-4.241	0.000	0.000	0.000	0.000
114	G	213	SER	0	-0.108	-0.060	75.094	0.055	0.055	0.000	0.000	0.000	0.000
115	G	214	ILE	0	-0.019	0.006	71.876	0.032	0.032	0.000	0.000	0.000	0.000
116	G	215	LEU	0	-0.022	-0.011	75.733	0.042	0.042	0.000	0.000	0.000	0.000
117	G	216	SER	0	-0.003	-0.027	77.379	-0.041	-0.041	0.000	0.000	0.000	0.000
118	G	217	PHE	0	0.061	0.016	77.671	0.008	0.008	0.000	0.000	0.000	0.000
119	G	218	GLU	-1	-0.976	-0.988	79.521	-3.623	-3.623	0.000	0.000	0.000	0.000
120	G	219	GLU	-1	-0.826	-0.881	81.660	-3.824	-3.824	0.000	0.000	0.000	0.000
121	G	220	LEU	0	0.004	0.019	75.468	0.014	0.014	0.000	0.000	0.000	0.000
122	G	221	LYS	1	0.858	0.915	80.149	3.732	3.732	0.000	0.000	0.000	0.000
123	G	222	PRO	0	-0.020	-0.012	81.593	-0.003	-0.003	0.000	0.000	0.000	0.000
124	G	223	THR	0	-0.012	-0.001	77.907	0.022	0.022	0.000	0.000	0.000	0.000
125	G	224	LEU	0	0.022	0.016	75.512	-0.018	-0.018	0.000	0.000	0.000	0.000
126	G	225	ILE	0	-0.039	-0.016	78.579	-0.017	-0.017	0.000	0.000	0.000	0.000
127	G	226	LYS	1	0.722	0.848	79.131	3.966	3.966	0.000	0.000	0.000	0.000
128	G	227	SER	0	-0.002	-0.017	75.536	-0.011	-0.011	0.000	0.000	0.000	0.000
129	G	228	ASP	-1	-0.903	-0.925	76.368	-3.982	-3.982	0.000	0.000	0.000	0.000
130	G	229	MET	0	-0.036	-0.009	71.711	-0.054	-0.054	0.000	0.000	0.000	0.000
131	G	230	ALA	0	0.003	-0.002	69.535	0.024	0.024	0.000	0.000	0.000	0.000
132	G	231	ASP	-1	-0.821	-0.921	70.495	-4.208	-4.208	0.000	0.000	0.000	0.000
133	G	232	PHE	0	0.040	0.020	72.366	0.007	0.007	0.000	0.000	0.000	0.000
134	G	233	ASN	0	0.036	0.019	74.610	0.072	0.072	0.000	0.000	0.000	0.000
135	G	234	LEU	0	0.020	0.019	73.415	0.063	0.063	0.000	0.000	0.000	0.000
136	G	235	ARG	1	0.834	0.886	68.462	4.453	4.453	0.000	0.000	0.000	0.000
137	G	236	ASN	0	-0.022	-0.024	75.104	0.069	0.069	0.000	0.000	0.000	0.000
138	G	237	GLN	0	-0.061	-0.016	78.682	0.053	0.053	0.000	0.000	0.000	0.000
139	G	238	LEU	0	0.036	0.023	74.390	0.053	0.053	0.000	0.000	0.000	0.000
140	G	239	ASN	0	0.008	0.003	77.941	0.023	0.023	0.000	0.000	0.000	0.000
141	G	240	HIS	1	0.849	0.906	79.241	3.802	3.802	0.000	0.000	0.000	0.000
142	G	241	GLU	-1	-0.797	-0.883	80.850	-3.813	-3.813	0.000	0.000	0.000	0.000
143	G	242	ILE	0	0.009	-0.004	76.642	0.039	0.039	0.000	0.000	0.000	0.000
144	G	243	ASN	0	-0.079	-0.054	81.189	0.042	0.042	0.000	0.000	0.000	0.000
145	G	244	SER	0	0.010	0.029	78.852	0.027	0.027	0.000	0.000	0.000	0.000
146	G	245	HIS	0	-0.042	-0.042	81.401	0.029	0.029	0.000	0.000	0.000	0.000
147	G	246	LYS	1	0.893	0.957	79.680	3.778	3.778	0.000	0.000	0.000	0.000
148	G	247	THR	0	0.007	0.000	75.474	-0.005	-0.005	0.000	0.000	0.000	0.000
149	G	248	HIS	0	0.041	0.035	73.612	-0.015	-0.015	0.000	0.000	0.000	0.000
150	G	249	PHE	0	-0.007	0.001	71.899	0.007	0.007	0.000	0.000	0.000	0.000
151	G	250	ILE	0	0.008	0.005	68.856	-0.028	-0.028	0.000	0.000	0.000	0.000
152	G	251	THR	0	-0.056	-0.050	67.217	0.003	0.003	0.000	0.000	0.000	0.000
153	G	252	GLN	0	-0.025	-0.035	62.501	-0.018	-0.018	0.000	0.000	0.000	0.000
154	G	253	PHE	0	0.003	0.008	61.621	-0.073	-0.073	0.000	0.000	0.000	0.000
155	G	254	ASP	-1	-0.758	-0.815	63.581	-4.542	-4.542	0.000	0.000	0.000	0.000
156	G	255	PRO	0	0.049	0.034	61.609	0.017	0.017	0.000	0.000	0.000	0.000
157	G	256	VAL	0	0.021	-0.022	63.661	0.053	0.053	0.000	0.000	0.000	0.000
158	G	257	SER	0	0.002	0.016	63.989	0.055	0.055	0.000	0.000	0.000	0.000
159	G	258	GLN	0	0.077	0.016	64.210	0.118	0.118	0.000	0.000	0.000	0.000
160	G	259	MET	0	-0.099	-0.036	68.031	0.058	0.058	0.000	0.000	0.000	0.000
161	G	260	ASN	0	-0.074	-0.044	68.725	0.113	0.113	0.000	0.000	0.000	0.000
162	G	261	THR	0	-0.013	0.011	69.093	0.032	0.032	0.000	0.000	0.000	0.000
163	G	262	ARG	1	0.740	0.804	72.155	4.182	4.182	0.000	0.000	0.000	0.000
164	G	263	PRO	0	-0.016	-0.008	74.604	-0.036	-0.036	0.000	0.000	0.000	0.000
165	G	264	LEU	0	0.080	0.031	73.880	0.039	0.039	0.000	0.000	0.000	0.000
166	G	265	ILE	0	0.023	0.002	76.082	0.018	0.018	0.000	0.000	0.000	0.000
167	G	266	GLN	0	-0.026	-0.013	79.344	0.006	0.006	0.000	0.000	0.000	0.000
168	G	267	LEU	0	0.007	0.014	73.140	0.026	0.026	0.000	0.000	0.000	0.000
169	G	268	ILE	0	0.028	0.008	77.191	-0.007	-0.007	0.000	0.000	0.000	0.000
170	G	269	GLU	-1	-0.813	-0.900	78.686	-3.740	-3.740	0.000	0.000	0.000	0.000
171	G	270	LYS	1	0.774	0.905	78.608	3.970	3.970	0.000	0.000	0.000	0.000
172	G	271	PHE	0	-0.006	-0.023	75.177	-0.005	-0.005	0.000	0.000	0.000	0.000
173	G	272	GLY	0	0.018	0.021	76.040	-0.024	-0.024	0.000	0.000	0.000	0.000
174	G	273	SER	0	-0.033	-0.023	75.926	-0.029	-0.029	0.000	0.000	0.000	0.000
175	G	274	LYS	1	0.864	0.928	74.083	4.152	4.152	0.000	0.000	0.000	0.000
176	G	275	ILE	0	-0.009	0.003	70.441	-0.052	-0.052	0.000	0.000	0.000	0.000
177	G	276	TYR	0	-0.005	-0.025	71.851	-0.069	-0.069	0.000	0.000	0.000	0.000
178	G	277	ASP	-1	-0.850	-0.928	73.256	-4.068	-4.068	0.000	0.000	0.000	0.000
179	G	278	TYR	0	-0.081	-0.048	64.803	-0.020	-0.020	0.000	0.000	0.000	0.000
180	G	279	TRP	0	-0.021	-0.043	67.338	-0.010	-0.010	0.000	0.000	0.000	0.000
181	G	280	ARG	1	0.759	0.866	69.078	4.148	4.148	0.000	0.000	0.000	0.000
182	G	281	GLU	-1	-0.813	-0.903	69.827	-4.351	-4.351	0.000	0.000	0.000	0.000
183	G	282	ARG	1	0.787	0.861	60.281	4.936	4.936	0.000	0.000	0.000	0.000
184	G	283	LYS	1	0.824	0.902	65.717	4.644	4.644	0.000	0.000	0.000	0.000
185	G	284	ILE	0	-0.039	0.002	67.929	-0.026	-0.026	0.000	0.000	0.000	0.000
186	G	285	GLU	-1	-0.825	-0.871	64.070	-4.867	-4.867	0.000	0.000	0.000	0.000
187	G	286	VAL	0	-0.067	-0.015	61.616	-0.057	-0.057	0.000	0.000	0.000	0.000
188	G	287	ASN	0	-0.063	-0.056	64.173	0.026	0.026	0.000	0.000	0.000	0.000
189	G	288	GLY	0	0.035	0.003	67.190	0.016	0.016	0.000	0.000	0.000	0.000
190	G	289	TYR	0	-0.060	-0.024	63.049	0.020	0.020	0.000	0.000	0.000	0.000
191	G	290	GLU	-1	-0.829	-0.913	61.119	-4.798	-4.798	0.000	0.000	0.000	0.000
192	G	291	ILE	0	-0.001	0.006	61.459	-0.067	-0.067	0.000	0.000	0.000	0.000
193	G	292	PHE	0	0.001	0.012	57.598	-0.079	-0.079	0.000	0.000	0.000	0.000
194	G	293	PRO	0	-0.032	-0.027	53.565	0.013	0.013	0.000	0.000	0.000	0.000
195	G	294	GLN	0	0.053	0.028	55.713	-0.045	-0.045	0.000	0.000	0.000	0.000
196	G	295	LEU	0	-0.045	-0.016	51.179	-0.096	-0.096	0.000	0.000	0.000	0.000
197	G	296	LYS	1	0.801	0.893	53.803	5.672	5.672	0.000	0.000	0.000	0.000
198	G	297	PHE	0	0.028	0.008	54.703	-0.097	-0.097	0.000	0.000	0.000	0.000
199	G	298	GLU	-1	-0.755	-0.860	57.295	-5.438	-5.438	0.000	0.000	0.000	0.000
200	G	299	ARG	1	0.887	0.911	58.897	4.922	4.922	0.000	0.000	0.000	0.000
201	G	300	PRO	0	0.017	0.009	62.701	-0.022	-0.022	0.000	0.000	0.000	0.000
202	G	301	GLY	0	-0.042	-0.016	64.396	0.069	0.069	0.000	0.000	0.000	0.000
203	G	302	GLU	-1	-0.865	-0.907	63.149	-4.879	-4.879	0.000	0.000	0.000	0.000
204	G	303	LYS	1	0.900	0.939	59.359	5.082	5.082	0.000	0.000	0.000	0.000
205	G	304	GLU	-1	-0.824	-0.894	56.528	-5.451	-5.451	0.000	0.000	0.000	0.000
206	G	305	GLU	-1	-0.823	-0.905	53.351	-5.841	-5.841	0.000	0.000	0.000	0.000
207	G	306	ILE	0	-0.029	-0.016	51.895	-0.110	-0.110	0.000	0.000	0.000	0.000
208	G	307	ASP	-1	-0.774	-0.879	51.052	-6.028	-6.028	0.000	0.000	0.000	0.000
209	G	308	PRO	0	-0.021	-0.024	46.946	0.015	0.015	0.000	0.000	0.000	0.000
210	G	309	TYR	0	0.009	0.010	47.765	-0.089	-0.089	0.000	0.000	0.000	0.000
211	G	310	VAL	0	-0.031	0.008	50.772	0.069	0.069	0.000	0.000	0.000	0.000
212	G	311	CYS	0	0.014	0.006	50.823	-0.126	-0.126	0.000	0.000	0.000	0.000
213	G	312	PHE	0	-0.042	-0.038	49.754	0.108	0.108	0.000	0.000	0.000	0.000
214	G	313	ARG	1	0.888	0.966	51.168	6.115	6.115	0.000	0.000	0.000	0.000
215	G	314	ARG	1	0.934	0.967	56.175	5.150	5.150	0.000	0.000	0.000	0.000
216	G	315	ARG	1	0.742	0.813	55.957	5.664	5.664	0.000	0.000	0.000	0.000
217	G	316	GLU	-1	-0.867	-0.879	60.278	-4.960	-4.960	0.000	0.000	0.000	0.000
218	G	317	VAL	0	0.033	0.010	62.161	0.051	0.051	0.000	0.000	0.000	0.000
219	G	318	ARG	1	0.808	0.876	63.664	4.865	4.865	0.000	0.000	0.000	0.000
220	G	319	HIS	0	0.073	0.020	69.038	0.096	0.096	0.000	0.000	0.000	0.000
221	G	320	PRO	0	0.021	0.034	72.571	0.004	0.004	0.000	0.000	0.000	0.000
222	G	321	ARG	1	1.012	0.982	75.371	4.115	4.115	0.000	0.000	0.000	0.000
223	G	322	LYS	1	0.887	0.954	75.102	4.259	4.259	0.000	0.000	0.000	0.000
224	G	323	THR	0	-0.001	-0.013	80.276	0.058	0.058	0.000	0.000	0.000	0.000
225	G	324	ARG	1	0.999	0.989	82.851	3.615	3.615	0.000	0.000	0.000	0.000
226	G	325	ARG	1	0.949	0.991	85.038	3.664	3.664	0.000	0.000	0.000	0.000
227	G	326	ILE	0	0.072	0.035	84.001	-0.049	-0.049	0.000	0.000	0.000	0.000
228	G	327	ASP	-1	-0.822	-0.888	78.794	-4.010	-4.010	0.000	0.000	0.000	0.000
229	G	328	ILE	0	0.024	0.018	82.082	-0.019	-0.019	0.000	0.000	0.000	0.000
230	G	329	LEU	0	0.022	0.026	78.961	-0.008	-0.008	0.000	0.000	0.000	0.000
231	G	330	ASN	0	-0.024	-0.054	76.052	-0.060	-0.060	0.000	0.000	0.000	0.000
232	G	331	SER	0	-0.023	-0.027	78.593	-0.006	-0.006	0.000	0.000	0.000	0.000
233	G	332	GLN	0	0.008	-0.003	81.104	-0.022	-0.022	0.000	0.000	0.000	0.000
234	G	333	ARG	1	0.927	0.969	75.593	4.146	4.146	0.000	0.000	0.000	0.000
235	G	334	LEU	0	0.031	0.031	75.763	-0.020	-0.020	0.000	0.000	0.000	0.000
236	G	335	ARG	1	0.932	0.956	78.214	3.749	3.749	0.000	0.000	0.000	0.000
237	G	336	ALA	0	0.016	0.011	79.657	0.019	0.019	0.000	0.000	0.000	0.000
238	G	337	LEU	0	0.031	0.015	72.892	0.002	0.002	0.000	0.000	0.000	0.000
239	G	338	HIS	0	0.015	0.002	77.180	-0.043	-0.043	0.000	0.000	0.000	0.000
240	G	339	GLN	0	-0.012	0.005	78.974	0.040	0.040	0.000	0.000	0.000	0.000
241	G	340	GLU	-1	-0.844	-0.920	76.827	-3.936	-3.936	0.000	0.000	0.000	0.000
242	G	341	LEU	0	-0.013	-0.005	72.730	-0.024	-0.024	0.000	0.000	0.000	0.000
243	G	342	LYS	1	0.878	0.937	76.502	3.744	3.744	0.000	0.000	0.000	0.000
244	G	343	ASN	0	0.003	-0.003	79.224	0.048	0.048	0.000	0.000	0.000	0.000
245	G	344	ALA	0	-0.002	0.001	74.328	0.004	0.004	0.000	0.000	0.000	0.000
246	G	345	LYS	1	0.855	0.921	76.276	3.849	3.849	0.000	0.000	0.000	0.000
247	G	346	ASP	-1	-0.862	-0.936	77.188	-3.807	-3.807	0.000	0.000	0.000	0.000
248	G	347	LEU	0	-0.034	-0.021	77.504	0.020	0.020	0.000	0.000	0.000	0.000
249	G	348	ALA	0	0.011	0.007	74.322	-0.004	-0.004	0.000	0.000	0.000	0.000
250	G	349	LEU	0	-0.016	0.003	75.993	-0.008	-0.008	0.000	0.000	0.000	0.000
251	G	350	LEU	0	-0.007	-0.009	78.771	0.027	0.027	0.000	0.000	0.000	0.000
252	G	351	VAL	0	-0.029	-0.006	73.968	0.017	0.017	0.000	0.000	0.000	0.000
253	G	352	ALA	0	0.038	0.014	75.715	0.000	0.000	0.000	0.000	0.000	0.000
254	G	353	LYS	1	0.816	0.909	76.872	3.744	3.744	0.000	0.000	0.000	0.000
255	G	354	ARG	1	0.839	0.906	74.807	4.094	4.094	0.000	0.000	0.000	0.000
256	G	355	GLU	-1	-0.762	-0.860	73.894	-4.082	-4.082	0.000	0.000	0.000	0.000
257	G	356	ASN	0	0.007	0.013	77.097	-0.012	-0.012	0.000	0.000	0.000	0.000
258	G	357	VAL	0	-0.022	-0.006	79.165	0.022	0.022	0.000	0.000	0.000	0.000
259	G	358	SER	0	-0.044	-0.030	78.112	0.036	0.036	0.000	0.000	0.000	0.000
260	G	359	LEU	0	0.014	0.011	75.160	0.005	0.005	0.000	0.000	0.000	0.000
261	G	360	ASN	0	0.001	-0.015	78.261	0.045	0.045	0.000	0.000	0.000	0.000
262	G	361	TRP	0	0.016	0.015	79.661	0.009	0.009	0.000	0.000	0.000	0.000
263	G	362	ILE	0	0.002	0.002	76.175	0.022	0.022	0.000	0.000	0.000	0.000
264	G	363	ASN	0	-0.047	-0.028	77.143	-0.008	-0.008	0.000	0.000	0.000	0.000
265	G	364	ASP	-1	-0.833	-0.913	80.570	-3.570	-3.570	0.000	0.000	0.000	0.000
266	G	365	GLU	-1	-0.849	-0.929	82.505	-3.599	-3.599	0.000	0.000	0.000	0.000
267	G	366	LEU	0	-0.035	0.005	77.161	0.016	0.016	0.000	0.000	0.000	0.000
268	G	367	LYS	1	0.893	0.940	81.435	3.597	3.597	0.000	0.000	0.000	0.000
269	G	368	ILE	0	0.000	0.001	84.054	0.040	0.040	0.000	0.000	0.000	0.000
270	G	369	PHE	0	-0.015	-0.008	81.756	0.041	0.041	0.000	0.000	0.000	0.000
271	G	370	ASP	-1	-0.820	-0.894	82.909	-3.646	-3.646	0.000	0.000	0.000	0.000
272	G	371	GLN	0	0.006	-0.011	84.773	0.009	0.009	0.000	0.000	0.000	0.000
273	G	372	ARG	1	0.833	0.905	87.737	3.513	3.513	0.000	0.000	0.000	0.000
274	G	373	VAL	0	-0.031	-0.014	84.281	0.036	0.036	0.000	0.000	0.000	0.000
275	G	374	LYS	1	0.847	0.906	85.171	3.650	3.650	0.000	0.000	0.000	0.000
276	G	375	ILE	0	0.018	0.015	89.094	0.032	0.032	0.000	0.000	0.000	0.000
277	G	376	LYS	1	0.918	0.964	89.404	3.478	3.478	0.000	0.000	0.000	0.000
278	G	377	ASN	0	-0.006	-0.007	87.170	0.043	0.043	0.000	0.000	0.000	0.000
279	G	378	LEU	0	0.019	0.018	91.519	0.019	0.019	0.000	0.000	0.000	0.000
280	G	379	LYS	1	0.802	0.899	94.290	3.223	3.223	0.000	0.000	0.000	0.000
281	G	380	ARG	1	0.894	0.937	88.939	3.446	3.446	0.000	0.000	0.000	0.000
282	G	381	SER	0	-0.028	-0.011	94.389	0.017	0.017	0.000	0.000	0.000	0.000
283	G	382	LEU	0	-0.023	-0.005	96.313	0.022	0.022	0.000	0.000	0.000	0.000
284	G	383	ASN	0	-0.062	-0.027	99.191	0.026	0.026	0.000	0.000	0.000	0.000
285	G	384	ILE	0	-0.009	0.011	100.092	0.029	0.029	0.000	0.000	0.000	0.000
286	G	385	SER	0	0.004	-0.007	100.253	-0.037	-0.037	0.000	0.000	0.000	0.000
287	G	386	GLY	0	0.034	0.020	102.464	0.012	0.012	0.000	0.000	0.000	0.000
288	G	387	GLU	-1	-0.883	-0.946	99.930	-3.083	-3.083	0.000	0.000	0.000	0.000
289	G	388	ASP	-1	-0.812	-0.933	95.966	-3.271	-3.271	0.000	0.000	0.000	0.000
290	G	389	ASP	-1	-0.930	-0.943	96.147	-3.144	-3.144	0.000	0.000	0.000	0.000
291	G	390	ASP	-1	-0.865	-0.925	94.502	-3.271	-3.271	0.000	0.000	0.000	0.000
292	G	391	LEU	0	-0.088	-0.039	92.403	-0.061	-0.061	0.000	0.000	0.000	0.000
293	G	392	ILE	0	-0.025	-0.008	90.917	-0.049	-0.049	0.000	0.000	0.000	0.000
294	G	393	ASN	0	-0.003	-0.002	87.140	0.041	0.041	0.000	0.000	0.000	0.000
295	G	394	HIS	0	0.020	0.008	91.147	0.020	0.020	0.000	0.000	0.000	0.000
296	G	395	LYS	1	0.961	0.981	91.955	3.332	3.332	0.000	0.000	0.000	0.000
297	G	396	ARG	1	0.932	0.955	92.702	3.315	3.315	0.000	0.000	0.000	0.000
298	G	397	LYS	1	0.956	0.977	92.741	3.214	3.214	0.000	0.000	0.000	0.000
299	G	398	ARG	1	1.015	1.003	82.730	3.677	3.677	0.000	0.000	0.000	0.000
300	G	399	PRO	0	0.010	0.020	86.752	-0.014	-0.014	0.000	0.000	0.000	0.000

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