FMO DATABASE

FMODB ID: 221ZR

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	OptHSide
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	-3657699.573828
FMO2-HF: Nuclear repulsion	3532429.376951
FMO2-HF: Total energy	-125270.196877
FMO2-MP2: Total energy	-125636.091575

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.
-1.462	2.462	-0.026	-2.093	-1.804	0.008

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 : 1.023 / 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	-0.038	-0.021	3.815	-3.841	-0.102	-0.025	-2.083	-1.631	0.008
4	G	61	SER	0	0.053	0.045	4.568	-1.109	-0.924	-0.001	-0.010	-0.173	0.000
5	G	62	VAL	0	-0.017	-0.015	6.162	0.475	0.475	0.000	0.000	0.000	0.000
6	G	63	LYS	1	0.971	0.973	9.739	22.076	22.076	0.000	0.000	0.000	0.000
7	G	64	GLN	0	0.019	0.015	11.340	-0.227	-0.227	0.000	0.000	0.000	0.000
8	G	65	HIS	0	0.021	0.036	9.277	0.138	0.138	0.000	0.000	0.000	0.000
9	G	66	LEU	0	0.038	0.016	11.389	0.730	0.730	0.000	0.000	0.000	0.000
10	G	67	LYS	1	0.871	0.924	12.827	18.363	18.363	0.000	0.000	0.000	0.000
11	G	68	ILE	0	0.032	0.014	15.336	0.530	0.530	0.000	0.000	0.000	0.000
12	G	69	TYR	0	0.000	-0.003	17.558	-0.304	-0.304	0.000	0.000	0.000	0.000
13	G	70	LEU	0	-0.012	-0.023	17.945	-0.079	-0.079	0.000	0.000	0.000	0.000
14	G	71	PRO	0	0.041	0.039	21.922	0.234	0.234	0.000	0.000	0.000	0.000
15	G	72	ASN	0	-0.034	-0.013	24.168	0.427	0.427	0.000	0.000	0.000	0.000
16	G	73	ASP	-1	-0.843	-0.915	21.927	-12.305	-12.305	0.000	0.000	0.000	0.000
17	G	74	LEU	0	-0.048	-0.036	17.793	-0.106	-0.106	0.000	0.000	0.000	0.000
18	G	75	LYS	1	0.968	0.998	19.905	10.977	10.977	0.000	0.000	0.000	0.000
19	G	76	HIS	1	0.839	0.899	16.513	14.281	14.281	0.000	0.000	0.000	0.000
20	G	119	ASP	-1	-0.861	-0.931	21.345	-12.920	-12.920	0.000	0.000	0.000	0.000
21	G	120	TYR	0	-0.058	-0.022	14.355	-0.446	-0.446	0.000	0.000	0.000	0.000
22	G	121	ILE	0	0.013	0.013	20.717	0.463	0.463	0.000	0.000	0.000	0.000
23	G	122	PRO	0	0.027	0.016	22.689	-0.338	-0.338	0.000	0.000	0.000	0.000
24	G	123	THR	0	-0.062	-0.045	23.864	0.230	0.230	0.000	0.000	0.000	0.000
25	G	124	PRO	0	0.009	0.001	25.815	-0.133	-0.133	0.000	0.000	0.000	0.000
26	G	125	ASP	-1	-0.816	-0.887	26.581	-10.476	-10.476	0.000	0.000	0.000	0.000
27	G	126	ALA	0	-0.088	-0.051	27.670	0.357	0.357	0.000	0.000	0.000	0.000
28	G	127	SER	0	-0.009	-0.002	29.626	0.065	0.065	0.000	0.000	0.000	0.000
29	G	128	MET	0	-0.039	-0.020	33.214	0.034	0.034	0.000	0.000	0.000	0.000
30	G	129	THR	0	0.017	0.004	35.028	0.063	0.063	0.000	0.000	0.000	0.000
31	G	130	TRP	0	-0.021	-0.017	38.439	-0.072	-0.072	0.000	0.000	0.000	0.000
32	G	131	ASN	0	-0.039	-0.032	41.776	-0.059	-0.059	0.000	0.000	0.000	0.000
33	G	132	GLU	-1	-0.836	-0.913	43.906	-6.400	-6.400	0.000	0.000	0.000	0.000
34	G	133	TYR	0	0.016	0.026	44.458	0.126	0.126	0.000	0.000	0.000	0.000
35	G	134	ASP	-1	-0.892	-0.967	46.558	-6.222	-6.222	0.000	0.000	0.000	0.000
36	G	135	LYS	1	0.842	0.910	48.885	5.997	5.997	0.000	0.000	0.000	0.000
37	G	136	PHE	0	0.034	0.029	49.557	0.086	0.086	0.000	0.000	0.000	0.000
38	G	137	TYR	0	-0.052	-0.013	47.358	0.067	0.067	0.000	0.000	0.000	0.000
39	G	138	THR	0	-0.014	0.007	50.897	-0.019	-0.019	0.000	0.000	0.000	0.000
40	G	139	GLY	0	0.011	-0.005	53.704	0.089	0.089	0.000	0.000	0.000	0.000
41	G	140	SER	0	-0.050	-0.024	53.705	-0.064	-0.064	0.000	0.000	0.000	0.000
42	G	141	PHE	0	0.027	0.014	53.013	0.083	0.083	0.000	0.000	0.000	0.000
43	G	142	GLN	0	-0.041	-0.026	53.992	-0.073	-0.073	0.000	0.000	0.000	0.000
44	G	143	GLU	-1	-0.928	-0.951	51.699	-5.773	-5.773	0.000	0.000	0.000	0.000
45	G	144	THR	0	-0.032	-0.018	55.062	0.086	0.086	0.000	0.000	0.000	0.000
46	G	145	THR	0	-0.013	-0.013	56.449	-0.034	-0.034	0.000	0.000	0.000	0.000
47	G	146	SER	0	-0.016	-0.002	57.074	-0.030	-0.030	0.000	0.000	0.000	0.000
48	G	147	TYR	0	0.001	-0.012	51.837	-0.020	-0.020	0.000	0.000	0.000	0.000
49	G	148	ILE	0	0.056	0.035	53.486	0.102	0.102	0.000	0.000	0.000	0.000
50	G	149	LYS	1	0.877	0.937	56.857	5.085	5.085	0.000	0.000	0.000	0.000
51	G	150	PHE	0	0.042	0.005	57.242	0.067	0.067	0.000	0.000	0.000	0.000
52	G	151	SER	0	-0.057	-0.043	58.709	-0.045	-0.045	0.000	0.000	0.000	0.000
53	G	152	ALA	0	-0.006	0.033	60.405	0.031	0.031	0.000	0.000	0.000	0.000
54	G	153	THR	0	-0.046	-0.045	58.576	-0.109	-0.109	0.000	0.000	0.000	0.000
55	G	154	VAL	0	0.050	0.006	54.354	0.015	0.015	0.000	0.000	0.000	0.000
56	G	155	GLU	-1	-0.862	-0.934	57.504	-5.234	-5.234	0.000	0.000	0.000	0.000
57	G	156	ASP	-1	-0.864	-0.901	60.731	-4.803	-4.803	0.000	0.000	0.000	0.000
58	G	157	CYS	0	-0.131	-0.071	58.318	0.055	0.055	0.000	0.000	0.000	0.000
59	G	158	CYS	0	-0.022	-0.011	57.791	-0.083	-0.083	0.000	0.000	0.000	0.000
60	G	159	GLY	0	-0.034	0.001	60.031	0.006	0.006	0.000	0.000	0.000	0.000
61	G	160	THR	0	-0.007	-0.014	63.566	0.048	0.048	0.000	0.000	0.000	0.000
62	G	161	ASN	0	0.003	0.004	62.461	-0.037	-0.037	0.000	0.000	0.000	0.000
63	G	162	TYR	0	-0.088	-0.071	61.574	-0.057	-0.057	0.000	0.000	0.000	0.000
64	G	163	ASN	0	-0.011	-0.002	58.315	-0.047	-0.047	0.000	0.000	0.000	0.000
65	G	164	MET	0	-0.046	-0.010	60.252	0.027	0.027	0.000	0.000	0.000	0.000
66	G	165	ASP	-1	-0.756	-0.838	57.340	-5.214	-5.214	0.000	0.000	0.000	0.000
67	G	166	GLU	-1	-0.844	-0.940	53.906	-5.502	-5.502	0.000	0.000	0.000	0.000
68	G	167	ARG	1	0.741	0.834	58.163	4.922	4.922	0.000	0.000	0.000	0.000
69	G	168	ASP	-1	-0.725	-0.830	61.143	-4.768	-4.768	0.000	0.000	0.000	0.000
70	G	169	GLU	-1	-0.929	-0.948	58.822	-5.086	-5.086	0.000	0.000	0.000	0.000
71	G	170	THR	0	-0.009	-0.019	60.881	0.100	0.100	0.000	0.000	0.000	0.000
72	G	171	PHE	0	-0.012	0.002	63.559	0.107	0.107	0.000	0.000	0.000	0.000
73	G	172	LEU	0	0.040	0.017	65.846	0.103	0.103	0.000	0.000	0.000	0.000
74	G	173	ASN	0	-0.028	-0.022	63.754	0.126	0.126	0.000	0.000	0.000	0.000
75	G	174	GLU	-1	-0.887	-0.929	65.409	-4.582	-4.582	0.000	0.000	0.000	0.000
76	G	175	GLN	0	-0.078	-0.049	68.464	0.100	0.100	0.000	0.000	0.000	0.000
77	G	176	VAL	0	-0.099	-0.029	70.787	0.087	0.087	0.000	0.000	0.000	0.000
78	G	177	ASN	0	0.023	0.019	69.122	0.130	0.130	0.000	0.000	0.000	0.000
79	G	178	LYS	1	0.850	0.939	68.114	4.496	4.496	0.000	0.000	0.000	0.000
80	G	179	GLY	0	0.017	-0.011	72.133	-0.006	-0.006	0.000	0.000	0.000	0.000
81	G	180	SER	0	-0.092	-0.047	75.046	0.079	0.079	0.000	0.000	0.000	0.000
82	G	181	SER	0	-0.024	-0.011	76.534	-0.025	-0.025	0.000	0.000	0.000	0.000
83	G	182	ASP	-1	-0.853	-0.901	77.214	-4.002	-4.002	0.000	0.000	0.000	0.000
84	G	183	ILE	0	0.020	0.017	70.711	-0.012	-0.012	0.000	0.000	0.000	0.000
85	G	184	LEU	0	-0.019	-0.008	70.580	0.033	0.033	0.000	0.000	0.000	0.000
86	G	185	THR	0	0.004	-0.019	67.324	-0.057	-0.057	0.000	0.000	0.000	0.000
87	G	186	GLU	-1	-0.847	-0.931	62.309	-4.888	-4.888	0.000	0.000	0.000	0.000
88	G	187	ASP	-1	-0.813	-0.905	64.858	-4.718	-4.718	0.000	0.000	0.000	0.000
89	G	188	GLU	-1	-0.781	-0.855	66.496	-4.204	-4.204	0.000	0.000	0.000	0.000
90	G	189	PHE	0	-0.016	-0.020	65.297	0.060	0.060	0.000	0.000	0.000	0.000
91	G	190	GLU	-1	-0.815	-0.903	62.095	-4.896	-4.896	0.000	0.000	0.000	0.000
92	G	191	ILE	0	-0.032	-0.010	66.685	0.024	0.024	0.000	0.000	0.000	0.000
93	G	192	LEU	0	-0.033	-0.008	69.636	0.044	0.044	0.000	0.000	0.000	0.000
94	G	193	CYS	0	0.023	0.037	67.162	0.049	0.049	0.000	0.000	0.000	0.000
95	G	194	SER	0	0.022	0.014	67.000	-0.033	-0.033	0.000	0.000	0.000	0.000
96	G	195	SER	0	-0.098	-0.066	68.236	0.036	0.036	0.000	0.000	0.000	0.000
97	G	196	PHE	0	-0.011	-0.019	70.712	0.061	0.061	0.000	0.000	0.000	0.000
98	G	197	GLU	-1	-0.756	-0.877	65.860	-4.663	-4.663	0.000	0.000	0.000	0.000
99	G	198	HIS	0	-0.036	-0.005	69.303	-0.047	-0.047	0.000	0.000	0.000	0.000
100	G	199	ALA	0	-0.007	-0.008	70.913	0.037	0.037	0.000	0.000	0.000	0.000
101	G	200	ILE	0	-0.001	-0.002	71.383	0.046	0.046	0.000	0.000	0.000	0.000
102	G	201	HIS	0	-0.029	-0.015	65.542	0.076	0.076	0.000	0.000	0.000	0.000
103	G	202	GLU	-1	-0.937	-0.953	71.179	-4.068	-4.068	0.000	0.000	0.000	0.000
104	G	203	ARG	1	0.819	0.877	74.394	3.945	3.945	0.000	0.000	0.000	0.000
105	G	204	GLN	0	-0.068	-0.040	74.558	0.024	0.024	0.000	0.000	0.000	0.000
106	G	205	PRO	0	0.033	0.019	71.713	-0.054	-0.054	0.000	0.000	0.000	0.000
107	G	206	PHE	0	-0.083	-0.049	70.809	-0.064	-0.064	0.000	0.000	0.000	0.000
108	G	207	LEU	0	0.056	0.045	70.358	0.025	0.025	0.000	0.000	0.000	0.000
109	G	208	SER	0	0.009	0.006	67.711	0.042	0.042	0.000	0.000	0.000	0.000
110	G	209	MET	0	-0.100	-0.046	69.759	-0.034	-0.034	0.000	0.000	0.000	0.000
111	G	210	ASP	-1	-0.928	-0.969	72.591	-4.105	-4.105	0.000	0.000	0.000	0.000
112	G	211	PRO	0	0.017	0.017	69.981	0.035	0.035	0.000	0.000	0.000	0.000
113	G	212	GLU	-1	-0.867	-0.931	72.407	-4.223	-4.223	0.000	0.000	0.000	0.000
114	G	213	SER	0	-0.104	-0.041	74.983	0.057	0.057	0.000	0.000	0.000	0.000
115	G	214	ILE	0	0.009	0.008	72.042	0.029	0.029	0.000	0.000	0.000	0.000
116	G	215	LEU	0	-0.037	-0.017	75.890	0.052	0.052	0.000	0.000	0.000	0.000
117	G	216	SER	0	0.002	-0.025	77.423	-0.036	-0.036	0.000	0.000	0.000	0.000
118	G	217	PHE	0	0.072	0.024	77.663	0.008	0.008	0.000	0.000	0.000	0.000
119	G	218	GLU	-1	-0.975	-0.991	79.642	-3.608	-3.608	0.000	0.000	0.000	0.000
120	G	219	GLU	-1	-0.835	-0.887	81.672	-3.804	-3.804	0.000	0.000	0.000	0.000
121	G	220	LEU	0	-0.016	0.008	75.480	0.014	0.014	0.000	0.000	0.000	0.000
122	G	221	LYS	1	0.881	0.931	80.180	3.736	3.736	0.000	0.000	0.000	0.000
123	G	222	PRO	0	-0.023	-0.019	81.642	-0.001	-0.001	0.000	0.000	0.000	0.000
124	G	223	THR	0	-0.026	-0.022	78.337	0.006	0.006	0.000	0.000	0.000	0.000
125	G	224	LEU	0	0.037	0.030	75.696	-0.023	-0.023	0.000	0.000	0.000	0.000
126	G	225	ILE	0	-0.042	-0.001	78.602	-0.019	-0.019	0.000	0.000	0.000	0.000
127	G	226	LYS	1	0.769	0.889	79.567	3.918	3.918	0.000	0.000	0.000	0.000
128	G	227	SER	0	-0.093	-0.070	75.612	-0.015	-0.015	0.000	0.000	0.000	0.000
129	G	228	ASP	-1	-0.823	-0.872	76.693	-3.934	-3.934	0.000	0.000	0.000	0.000
130	G	229	MET	0	-0.008	-0.008	71.851	-0.056	-0.056	0.000	0.000	0.000	0.000
131	G	230	ALA	0	-0.003	-0.008	69.672	0.032	0.032	0.000	0.000	0.000	0.000
132	G	231	ASP	-1	-0.828	-0.925	70.715	-4.251	-4.251	0.000	0.000	0.000	0.000
133	G	232	PHE	0	0.026	0.019	72.420	0.027	0.027	0.000	0.000	0.000	0.000
134	G	233	ASN	0	0.049	0.008	74.704	0.065	0.065	0.000	0.000	0.000	0.000
135	G	234	LEU	0	0.037	0.041	73.181	0.062	0.062	0.000	0.000	0.000	0.000
136	G	235	ARG	1	0.885	0.915	68.316	4.453	4.453	0.000	0.000	0.000	0.000
137	G	236	ASN	0	-0.035	-0.026	75.130	0.067	0.067	0.000	0.000	0.000	0.000
138	G	237	GLN	0	-0.061	-0.019	78.651	0.044	0.044	0.000	0.000	0.000	0.000
139	G	238	LEU	0	0.036	0.014	74.426	0.051	0.051	0.000	0.000	0.000	0.000
140	G	239	ASN	0	0.015	0.014	77.948	0.024	0.024	0.000	0.000	0.000	0.000
141	G	240	HIS	1	0.859	0.908	79.212	3.784	3.784	0.000	0.000	0.000	0.000
142	G	241	GLU	-1	-0.783	-0.860	80.894	-3.796	-3.796	0.000	0.000	0.000	0.000
143	G	242	ILE	0	-0.002	-0.014	76.395	0.035	0.035	0.000	0.000	0.000	0.000
144	G	243	ASN	0	-0.106	-0.071	81.001	0.040	0.040	0.000	0.000	0.000	0.000
145	G	244	SER	0	0.013	0.030	78.661	0.034	0.034	0.000	0.000	0.000	0.000
146	G	245	HIS	0	-0.058	-0.038	81.409	0.032	0.032	0.000	0.000	0.000	0.000
147	G	246	LYS	1	0.943	0.979	79.961	3.763	3.763	0.000	0.000	0.000	0.000
148	G	247	THR	0	-0.003	0.004	75.441	-0.018	-0.018	0.000	0.000	0.000	0.000
149	G	248	HIS	0	0.041	0.025	73.434	0.000	0.000	0.000	0.000	0.000	0.000
150	G	249	PHE	0	-0.029	-0.021	71.969	0.015	0.015	0.000	0.000	0.000	0.000
151	G	250	ILE	0	0.001	0.005	68.559	-0.029	-0.029	0.000	0.000	0.000	0.000
152	G	251	THR	0	-0.072	-0.058	67.352	0.006	0.006	0.000	0.000	0.000	0.000
153	G	252	GLN	0	-0.006	-0.024	62.697	-0.035	-0.035	0.000	0.000	0.000	0.000
154	G	253	PHE	0	-0.022	-0.005	61.605	-0.067	-0.067	0.000	0.000	0.000	0.000
155	G	254	ASP	-1	-0.746	-0.810	63.787	-4.528	-4.528	0.000	0.000	0.000	0.000
156	G	255	PRO	0	0.050	0.032	61.826	-0.001	-0.001	0.000	0.000	0.000	0.000
157	G	256	VAL	0	0.023	-0.019	63.807	0.068	0.068	0.000	0.000	0.000	0.000
158	G	257	SER	0	-0.010	0.000	63.625	0.059	0.059	0.000	0.000	0.000	0.000
159	G	258	GLN	0	0.050	0.009	64.108	0.100	0.100	0.000	0.000	0.000	0.000
160	G	259	MET	0	-0.078	-0.021	67.740	0.057	0.057	0.000	0.000	0.000	0.000
161	G	260	ASN	0	-0.073	-0.039	68.719	0.118	0.118	0.000	0.000	0.000	0.000
162	G	261	THR	0	0.004	0.016	68.670	0.022	0.022	0.000	0.000	0.000	0.000
163	G	262	ARG	1	0.741	0.804	71.913	4.166	4.166	0.000	0.000	0.000	0.000
164	G	263	PRO	0	-0.003	-0.007	74.298	-0.034	-0.034	0.000	0.000	0.000	0.000
165	G	264	LEU	0	0.095	0.039	74.049	0.027	0.027	0.000	0.000	0.000	0.000
166	G	265	ILE	0	0.002	-0.010	76.252	0.022	0.022	0.000	0.000	0.000	0.000
167	G	266	GLN	0	-0.029	-0.013	79.486	0.015	0.015	0.000	0.000	0.000	0.000
168	G	267	LEU	0	0.012	0.010	73.260	0.025	0.025	0.000	0.000	0.000	0.000
169	G	268	ILE	0	0.003	0.005	77.320	-0.015	-0.015	0.000	0.000	0.000	0.000
170	G	269	GLU	-1	-0.859	-0.927	78.796	-3.731	-3.731	0.000	0.000	0.000	0.000
171	G	270	LYS	1	0.782	0.906	78.650	3.919	3.919	0.000	0.000	0.000	0.000
172	G	271	PHE	0	0.023	-0.007	75.029	0.004	0.004	0.000	0.000	0.000	0.000
173	G	272	GLY	0	0.039	0.028	76.067	-0.042	-0.042	0.000	0.000	0.000	0.000
174	G	273	SER	0	0.006	-0.007	76.342	-0.018	-0.018	0.000	0.000	0.000	0.000
175	G	274	LYS	1	0.911	0.967	73.520	4.178	4.178	0.000	0.000	0.000	0.000
176	G	275	ILE	0	-0.003	-0.001	70.421	-0.043	-0.043	0.000	0.000	0.000	0.000
177	G	276	TYR	0	0.003	-0.012	71.957	-0.067	-0.067	0.000	0.000	0.000	0.000
178	G	277	ASP	-1	-0.884	-0.942	73.247	-4.077	-4.077	0.000	0.000	0.000	0.000
179	G	278	TYR	0	-0.086	-0.067	64.427	-0.030	-0.030	0.000	0.000	0.000	0.000
180	G	279	TRP	0	-0.027	-0.045	67.343	-0.013	-0.013	0.000	0.000	0.000	0.000
181	G	280	ARG	1	0.817	0.899	69.141	4.144	4.144	0.000	0.000	0.000	0.000
182	G	281	GLU	-1	-0.856	-0.926	69.691	-4.339	-4.339	0.000	0.000	0.000	0.000
183	G	282	ARG	1	0.784	0.863	60.198	4.924	4.924	0.000	0.000	0.000	0.000
184	G	283	LYS	1	0.825	0.907	65.557	4.651	4.651	0.000	0.000	0.000	0.000
185	G	284	ILE	0	-0.020	0.007	67.822	-0.030	-0.030	0.000	0.000	0.000	0.000
186	G	285	GLU	-1	-0.809	-0.854	64.238	-4.847	-4.847	0.000	0.000	0.000	0.000
187	G	286	VAL	0	-0.077	-0.021	61.654	-0.064	-0.064	0.000	0.000	0.000	0.000
188	G	287	ASN	0	-0.056	-0.045	64.259	0.024	0.024	0.000	0.000	0.000	0.000
189	G	288	GLY	0	0.046	0.006	67.190	0.020	0.020	0.000	0.000	0.000	0.000
190	G	289	TYR	0	-0.080	-0.032	62.954	0.013	0.013	0.000	0.000	0.000	0.000
191	G	290	GLU	-1	-0.828	-0.925	60.905	-4.803	-4.803	0.000	0.000	0.000	0.000
192	G	291	ILE	0	0.008	0.010	61.306	-0.060	-0.060	0.000	0.000	0.000	0.000
193	G	292	PHE	0	-0.003	0.006	57.629	-0.091	-0.091	0.000	0.000	0.000	0.000
194	G	293	PRO	0	-0.029	-0.026	53.586	0.014	0.014	0.000	0.000	0.000	0.000
195	G	294	GLN	0	0.035	0.026	55.694	-0.063	-0.063	0.000	0.000	0.000	0.000
196	G	295	LEU	0	-0.042	-0.015	51.375	-0.103	-0.103	0.000	0.000	0.000	0.000
197	G	296	LYS	1	0.830	0.907	53.694	5.641	5.641	0.000	0.000	0.000	0.000
198	G	297	PHE	0	0.012	-0.009	54.769	-0.086	-0.086	0.000	0.000	0.000	0.000
199	G	298	GLU	-1	-0.724	-0.825	57.401	-5.416	-5.416	0.000	0.000	0.000	0.000
200	G	299	ARG	1	0.902	0.936	58.991	4.884	4.884	0.000	0.000	0.000	0.000
201	G	300	PRO	0	0.019	0.003	62.780	-0.025	-0.025	0.000	0.000	0.000	0.000
202	G	301	GLY	0	-0.046	-0.024	64.428	0.067	0.067	0.000	0.000	0.000	0.000
203	G	302	GLU	-1	-0.884	-0.922	62.707	-4.862	-4.862	0.000	0.000	0.000	0.000
204	G	303	LYS	1	0.897	0.938	59.204	5.069	5.069	0.000	0.000	0.000	0.000
205	G	304	GLU	-1	-0.839	-0.901	56.349	-5.446	-5.446	0.000	0.000	0.000	0.000
206	G	305	GLU	-1	-0.847	-0.941	53.367	-5.801	-5.801	0.000	0.000	0.000	0.000
207	G	306	ILE	0	-0.039	-0.011	51.698	-0.109	-0.109	0.000	0.000	0.000	0.000
208	G	307	ASP	-1	-0.787	-0.887	50.784	-5.992	-5.992	0.000	0.000	0.000	0.000
209	G	308	PRO	0	-0.012	-0.017	46.968	0.005	0.005	0.000	0.000	0.000	0.000
210	G	309	TYR	0	0.007	0.005	47.379	-0.105	-0.105	0.000	0.000	0.000	0.000
211	G	310	VAL	0	-0.014	0.022	50.614	0.080	0.080	0.000	0.000	0.000	0.000
212	G	311	CYS	0	-0.031	-0.016	50.626	-0.159	-0.159	0.000	0.000	0.000	0.000
213	G	312	PHE	0	-0.029	-0.027	49.283	0.113	0.113	0.000	0.000	0.000	0.000
214	G	313	ARG	1	0.916	0.982	51.376	6.043	6.043	0.000	0.000	0.000	0.000
215	G	314	ARG	1	0.956	0.970	56.163	5.131	5.131	0.000	0.000	0.000	0.000
216	G	315	ARG	1	0.730	0.806	56.480	5.592	5.592	0.000	0.000	0.000	0.000
217	G	316	GLU	-1	-0.876	-0.908	60.506	-4.969	-4.969	0.000	0.000	0.000	0.000
218	G	317	VAL	0	0.030	0.008	62.499	0.047	0.047	0.000	0.000	0.000	0.000
219	G	318	ARG	1	0.816	0.903	64.085	4.817	4.817	0.000	0.000	0.000	0.000
220	G	319	HIS	0	0.041	0.018	69.124	0.105	0.105	0.000	0.000	0.000	0.000
221	G	320	PRO	0	0.027	0.023	72.475	0.006	0.006	0.000	0.000	0.000	0.000
222	G	321	ARG	1	1.000	0.982	75.595	4.103	4.103	0.000	0.000	0.000	0.000
223	G	322	LYS	1	0.935	0.979	75.373	4.226	4.226	0.000	0.000	0.000	0.000
224	G	323	THR	0	-0.018	-0.032	80.404	0.062	0.062	0.000	0.000	0.000	0.000
225	G	324	ARG	1	1.024	1.005	82.666	3.596	3.596	0.000	0.000	0.000	0.000
226	G	325	ARG	1	0.922	0.977	84.991	3.638	3.638	0.000	0.000	0.000	0.000
227	G	326	ILE	0	0.088	0.046	84.125	-0.041	-0.041	0.000	0.000	0.000	0.000
228	G	327	ASP	-1	-0.830	-0.890	78.609	-4.010	-4.010	0.000	0.000	0.000	0.000
229	G	328	ILE	0	0.037	0.022	82.117	-0.014	-0.014	0.000	0.000	0.000	0.000
230	G	329	LEU	0	0.018	0.020	78.649	-0.007	-0.007	0.000	0.000	0.000	0.000
231	G	330	ASN	0	-0.034	-0.058	76.187	-0.044	-0.044	0.000	0.000	0.000	0.000
232	G	331	SER	0	-0.015	-0.022	78.486	-0.010	-0.010	0.000	0.000	0.000	0.000
233	G	332	GLN	0	0.007	0.006	81.204	-0.012	-0.012	0.000	0.000	0.000	0.000
234	G	333	ARG	1	0.934	0.966	75.609	4.134	4.134	0.000	0.000	0.000	0.000
235	G	334	LEU	0	0.027	0.028	75.870	-0.026	-0.026	0.000	0.000	0.000	0.000
236	G	335	ARG	1	0.935	0.957	78.288	3.736	3.736	0.000	0.000	0.000	0.000
237	G	336	ALA	0	0.005	0.001	79.520	0.013	0.013	0.000	0.000	0.000	0.000
238	G	337	LEU	0	0.026	0.013	72.823	0.001	0.001	0.000	0.000	0.000	0.000
239	G	338	HIS	0	0.012	0.000	77.093	-0.042	-0.042	0.000	0.000	0.000	0.000
240	G	339	GLN	0	0.000	0.008	78.892	0.036	0.036	0.000	0.000	0.000	0.000
241	G	340	GLU	-1	-0.855	-0.930	76.824	-3.930	-3.930	0.000	0.000	0.000	0.000
242	G	341	LEU	0	-0.006	-0.003	72.751	-0.029	-0.029	0.000	0.000	0.000	0.000
243	G	342	LYS	1	0.858	0.924	76.635	3.739	3.739	0.000	0.000	0.000	0.000
244	G	343	ASN	0	0.019	0.010	79.491	0.058	0.058	0.000	0.000	0.000	0.000
245	G	344	ALA	0	-0.029	-0.007	74.603	-0.003	-0.003	0.000	0.000	0.000	0.000
246	G	345	LYS	1	0.839	0.906	76.502	3.875	3.875	0.000	0.000	0.000	0.000
247	G	346	ASP	-1	-0.890	-0.944	77.537	-3.784	-3.784	0.000	0.000	0.000	0.000
248	G	347	LEU	0	-0.029	-0.022	77.511	0.016	0.016	0.000	0.000	0.000	0.000
249	G	348	ALA	0	0.016	0.008	74.334	-0.004	-0.004	0.000	0.000	0.000	0.000
250	G	349	LEU	0	-0.002	0.013	76.032	-0.012	-0.012	0.000	0.000	0.000	0.000
251	G	350	LEU	0	0.011	0.002	78.703	0.019	0.019	0.000	0.000	0.000	0.000
252	G	351	VAL	0	-0.023	-0.004	74.108	0.015	0.015	0.000	0.000	0.000	0.000
253	G	352	ALA	0	0.042	0.020	75.497	-0.011	-0.011	0.000	0.000	0.000	0.000
254	G	353	LYS	1	0.856	0.939	76.731	3.740	3.740	0.000	0.000	0.000	0.000
255	G	354	ARG	1	0.809	0.882	75.068	4.072	4.072	0.000	0.000	0.000	0.000
256	G	355	GLU	-1	-0.771	-0.870	73.871	-4.065	-4.065	0.000	0.000	0.000	0.000
257	G	356	ASN	0	0.029	0.027	77.115	-0.017	-0.017	0.000	0.000	0.000	0.000
258	G	357	VAL	0	-0.012	0.004	78.969	0.025	0.025	0.000	0.000	0.000	0.000
259	G	358	SER	0	-0.052	-0.029	77.906	0.034	0.034	0.000	0.000	0.000	0.000
260	G	359	LEU	0	0.014	0.014	75.275	-0.006	-0.006	0.000	0.000	0.000	0.000
261	G	360	ASN	0	-0.020	-0.036	78.335	0.043	0.043	0.000	0.000	0.000	0.000
262	G	361	TRP	0	0.010	0.011	79.507	0.010	0.010	0.000	0.000	0.000	0.000
263	G	362	ILE	0	0.019	0.013	76.052	0.025	0.025	0.000	0.000	0.000	0.000
264	G	363	ASN	0	-0.039	-0.026	77.209	-0.001	-0.001	0.000	0.000	0.000	0.000
265	G	364	ASP	-1	-0.846	-0.910	80.643	-3.576	-3.576	0.000	0.000	0.000	0.000
266	G	365	GLU	-1	-0.904	-0.956	81.860	-3.618	-3.618	0.000	0.000	0.000	0.000
267	G	366	LEU	0	-0.040	-0.012	76.884	0.017	0.017	0.000	0.000	0.000	0.000
268	G	367	LYS	1	0.903	0.943	81.191	3.594	3.594	0.000	0.000	0.000	0.000
269	G	368	ILE	0	-0.010	-0.011	84.078	0.042	0.042	0.000	0.000	0.000	0.000
270	G	369	PHE	0	-0.020	-0.014	81.431	0.040	0.040	0.000	0.000	0.000	0.000
271	G	370	ASP	-1	-0.809	-0.902	82.568	-3.657	-3.657	0.000	0.000	0.000	0.000
272	G	371	GLN	0	-0.012	-0.009	84.504	0.012	0.012	0.000	0.000	0.000	0.000
273	G	372	ARG	1	0.839	0.906	87.816	3.501	3.501	0.000	0.000	0.000	0.000
274	G	373	VAL	0	-0.043	-0.020	84.182	0.038	0.038	0.000	0.000	0.000	0.000
275	G	374	LYS	1	0.861	0.917	85.432	3.624	3.624	0.000	0.000	0.000	0.000
276	G	375	ILE	0	0.041	0.027	88.992	0.029	0.029	0.000	0.000	0.000	0.000
277	G	376	LYS	1	0.960	0.985	88.117	3.505	3.505	0.000	0.000	0.000	0.000
278	G	377	ASN	0	-0.029	-0.030	86.688	0.043	0.043	0.000	0.000	0.000	0.000
279	G	378	LEU	0	0.012	0.020	91.055	0.013	0.013	0.000	0.000	0.000	0.000
280	G	379	LYS	1	0.778	0.902	93.946	3.231	3.231	0.000	0.000	0.000	0.000
281	G	380	ARG	1	0.906	0.940	89.077	3.432	3.432	0.000	0.000	0.000	0.000
282	G	381	SER	0	-0.010	0.007	94.554	0.007	0.007	0.000	0.000	0.000	0.000
283	G	382	LEU	0	-0.026	-0.012	96.433	0.024	0.024	0.000	0.000	0.000	0.000
284	G	383	ASN	0	-0.056	-0.017	99.137	0.021	0.021	0.000	0.000	0.000	0.000
285	G	384	ILE	0	0.010	0.022	100.167	0.033	0.033	0.000	0.000	0.000	0.000
286	G	385	SER	0	-0.010	-0.013	100.132	-0.038	-0.038	0.000	0.000	0.000	0.000
287	G	386	GLY	0	0.041	0.018	102.105	0.008	0.008	0.000	0.000	0.000	0.000
288	G	387	GLU	-1	-0.892	-0.947	99.339	-3.092	-3.092	0.000	0.000	0.000	0.000
289	G	388	ASP	-1	-0.835	-0.951	96.002	-3.261	-3.261	0.000	0.000	0.000	0.000
290	G	389	ASP	-1	-0.935	-0.948	96.366	-3.131	-3.131	0.000	0.000	0.000	0.000
291	G	390	ASP	-1	-0.861	-0.929	94.529	-3.262	-3.262	0.000	0.000	0.000	0.000
292	G	391	LEU	0	-0.086	-0.043	92.117	-0.057	-0.057	0.000	0.000	0.000	0.000
293	G	392	ILE	0	-0.034	-0.006	91.058	-0.048	-0.048	0.000	0.000	0.000	0.000
294	G	393	ASN	0	0.009	0.019	86.953	0.042	0.042	0.000	0.000	0.000	0.000
295	G	394	HIS	0	-0.010	-0.001	91.016	0.017	0.017	0.000	0.000	0.000	0.000
296	G	395	LYS	1	0.961	0.974	91.528	3.330	3.330	0.000	0.000	0.000	0.000
297	G	396	ARG	1	0.982	0.986	92.625	3.305	3.305	0.000	0.000	0.000	0.000
298	G	397	LYS	1	0.961	0.980	92.740	3.217	3.217	0.000	0.000	0.000	0.000
299	G	398	ARG	1	1.003	0.994	82.485	3.675	3.675	0.000	0.000	0.000	0.000
300	G	399	PRO	0	0.018	0.025	86.557	-0.017	-0.017	0.000	0.000	0.000	0.000

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