FMO DATABASE

FMODB ID: 7GNMK

Calculation Name: 2AJA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AJA

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZSV0

Base Structure: X-ray

Registration Date: 2023-03-13

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

DOI:

Apendix: None

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5135005.91464
FMO2-HF: Nuclear repulsion	4995899.302154
FMO2-HF: Total energy	-139106.612486
FMO2-MP2: Total energy	-139509.465386

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(A:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-8.985	-2.962	7.471	-5.698	-7.796	-0.026

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.012

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	A	5	THR	0	-0.002	-0.020	3.698	-1.641	1.698	-0.016	-1.678	-1.645	0.004
4	A	6	ILE	0	-0.041	-0.010	6.113	-0.469	-0.469	0.000	0.000	0.000	0.000
5	A	7	HIS	0	0.054	0.021	9.872	0.020	0.020	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.008	-0.007	12.919	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.085	0.066	14.751	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.808	-0.925	16.602	0.152	0.152	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.182	-0.092	13.133	0.024	0.024	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.031	-0.011	11.121	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.949	-0.987	13.551	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.029	-0.013	15.257	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.843	-0.917	9.752	-0.567	-0.567	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.084	-0.061	13.244	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	17	GLN	0	0.006	-0.003	11.348	0.063	0.063	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.032	0.020	7.455	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.943	0.996	11.404	0.212	0.212	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.110	-0.042	14.688	0.041	0.041	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.038	-0.015	10.959	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.010	0.015	14.998	0.054	0.054	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.058	0.026	13.674	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.056	0.028	15.927	0.019	0.019	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.018	0.009	15.633	0.009	0.009	0.000	0.000	0.000	0.000
24	A	26	TRP	0	-0.015	0.000	6.354	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.838	-0.923	11.780	0.271	0.271	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.071	-0.047	14.250	0.044	0.044	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.046	-0.022	13.862	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.063	-0.046	8.276	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.005	0.013	8.643	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	32	HIS	0	0.002	-0.006	8.876	0.409	0.409	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.024	0.003	3.285	-0.878	0.151	0.075	-0.275	-0.828	0.002
32	A	34	ILE	0	-0.006	0.010	3.604	-1.870	-1.122	0.005	-0.215	-0.538	-0.001
33	A	35	SER	0	0.011	-0.005	2.119	-7.251	-7.138	7.226	-3.565	-3.774	-0.028
34	A	36	ALA	0	0.087	0.021	3.088	1.709	2.352	0.178	0.070	-0.891	-0.003
35	A	37	ASN	0	-0.087	-0.046	4.006	0.541	0.650	0.004	-0.031	-0.083	0.000
36	A	38	GLU	-1	-0.783	-0.907	6.384	-2.478	-2.478	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.067	0.033	4.783	0.446	0.488	-0.001	-0.004	-0.037	0.000
38	A	40	SER	0	0.008	0.009	7.402	0.347	0.347	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.028	-0.026	9.912	0.237	0.237	0.000	0.000	0.000	0.000
40	A	42	MET	0	-0.023	-0.006	10.433	0.064	0.064	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.045	-0.015	10.827	0.123	0.123	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.018	0.013	13.293	0.094	0.094	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.013	-0.018	15.702	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.024	-0.007	17.965	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.954	0.957	19.551	0.212	0.212	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.893	-0.942	17.802	-0.332	-0.332	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.050	0.035	15.279	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.000	-0.007	15.976	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	51	HIS	0	-0.070	-0.030	18.688	0.007	0.007	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.039	-0.018	13.493	0.020	0.020	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.059	-0.034	13.708	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.000	0.013	13.557	0.103	0.103	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.039	0.006	13.319	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.072	0.038	13.587	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.059	-0.031	14.280	0.136	0.136	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.932	0.950	12.662	0.861	0.861	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.048	-0.002	14.910	-0.119	-0.119	0.000	0.000	0.000	0.000
58	A	60	MET	0	-0.048	-0.021	11.947	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.856	-0.908	10.483	-1.251	-1.251	0.000	0.000	0.000	0.000
60	A	62	GLN	0	0.098	0.062	11.837	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.025	0.022	14.366	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.848	0.932	7.034	1.705	1.705	0.000	0.000	0.000	0.000
63	A	65	GLN	0	0.020	0.018	10.129	0.134	0.134	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.042	-0.013	12.296	0.078	0.078	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.001	-0.010	14.095	0.079	0.079	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.030	-0.016	10.483	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.003	0.006	12.944	0.074	0.074	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.008	-0.010	15.776	0.077	0.077	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.006	-0.014	15.468	0.069	0.069	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.022	0.028	14.721	0.025	0.025	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.010	-0.014	15.713	0.092	0.092	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.007	0.012	19.691	0.043	0.043	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.010	-0.031	22.150	0.016	0.016	0.000	0.000	0.000	0.000
74	A	76	ARG	1	1.007	0.992	22.139	0.233	0.233	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.035	-0.018	23.919	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.068	0.061	22.225	0.010	0.010	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.831	0.928	24.130	0.202	0.202	0.000	0.000	0.000	0.000
78	A	80	GLN	0	0.015	-0.003	26.328	0.020	0.020	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.043	0.022	19.046	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	TRP	0	0.034	0.016	20.950	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.003	0.008	24.596	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.858	-0.938	23.005	-0.318	-0.318	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.010	0.009	20.652	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.038	0.012	21.585	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.847	0.938	24.126	0.312	0.312	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.856	0.936	19.442	0.426	0.426	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.056	0.024	20.081	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.041	-0.017	16.483	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.926	0.947	19.773	0.437	0.437	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.018	-0.011	21.934	0.005	0.005	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.825	-0.913	22.400	-0.307	-0.307	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.011	0.013	17.485	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.000	-0.008	20.608	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.017	0.005	22.497	0.021	0.021	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.007	0.004	20.112	0.014	0.014	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.024	0.006	18.433	0.012	0.012	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.010	0.046	21.157	0.013	0.013	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.022	-0.009	24.775	0.019	0.019	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.007	0.018	19.326	0.013	0.013	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.052	-0.063	20.075	0.025	0.025	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.035	0.038	22.645	0.018	0.018	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.087	-0.007	24.636	0.016	0.016	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.082	0.029	26.579	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.006	0.003	27.691	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.034	0.000	25.061	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.033	-0.005	26.974	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.917	-0.964	29.615	-0.160	-0.160	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.063	-0.024	28.363	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.063	-0.041	25.888	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.020	0.005	30.183	0.009	0.009	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.030	-0.002	32.904	0.013	0.013	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.069	-0.045	29.915	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.054	0.031	33.619	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.131	0.085	35.648	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.121	-0.097	36.526	0.011	0.011	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.937	-0.972	31.398	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.878	-0.971	31.669	-0.163	-0.163	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.033	-0.010	32.629	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.064	0.026	31.192	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.851	0.954	27.750	0.223	0.223	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.088	-0.051	27.970	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.057	0.020	29.339	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.055	-0.012	29.315	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.009	0.009	25.234	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.911	-0.962	21.443	-0.296	-0.296	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.018	-0.008	25.448	0.013	0.013	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.009	-0.038	28.814	0.010	0.010	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.025	0.007	20.408	0.024	0.024	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.001	-0.001	25.639	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.047	-0.006	26.577	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.854	0.924	24.998	0.162	0.162	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.026	0.011	21.307	0.006	0.006	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.001	0.024	25.323	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.031	-0.013	28.072	0.009	0.009	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.906	-0.954	23.204	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	138	ASN	0	-0.061	-0.047	23.004	0.010	0.010	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.011	0.016	26.442	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	HIS	0	-0.026	-0.018	24.558	0.016	0.016	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.005	-0.014	30.005	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	HIS	0	-0.035	-0.039	29.330	0.011	0.011	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.001	0.008	28.140	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.036	0.012	31.430	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	ASN	0	0.017	-0.008	33.100	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.956	0.984	33.187	0.150	0.150	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.006	0.002	29.766	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.047	-0.017	34.014	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.979	-0.991	37.222	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.068	-0.026	33.363	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.054	0.006	35.682	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.001	0.015	37.707	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.010	-0.007	41.030	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.783	-0.868	35.365	-0.124	-0.124	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.015	-0.019	37.448	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	MET	0	0.020	0.028	37.986	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.010	0.010	36.222	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.015	0.005	33.464	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.015	0.004	33.744	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.024	-0.036	35.621	0.004	0.004	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.005	0.018	31.497	0.004	0.004	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.922	-0.971	28.000	-0.117	-0.117	0.000	0.000	0.000	0.000
161	A	163	ASN	0	-0.025	-0.015	31.492	0.010	0.010	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.011	-0.011	34.070	0.006	0.006	0.000	0.000	0.000	0.000
163	A	165	HIS	0	0.026	0.029	25.736	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.055	0.026	30.758	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.044	0.008	31.745	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.836	0.911	30.098	0.058	0.058	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.019	0.019	26.004	0.006	0.006	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.003	0.007	29.681	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.036	-0.030	32.021	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.872	-0.953	28.018	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	173	ASN	0	-0.027	-0.018	26.654	0.012	0.012	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.016	-0.008	30.124	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	HIS	0	-0.001	0.002	28.135	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.006	-0.009	33.710	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	HIS	0	-0.040	-0.019	32.797	0.007	0.007	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.017	0.010	32.373	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.015	-0.002	35.647	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.013	-0.015	38.006	0.002	0.002	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.962	0.993	38.446	0.082	0.082	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.001	0.003	34.821	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.050	-0.021	39.239	0.002	0.002	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.928	-0.972	42.556	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.104	-0.051	38.363	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.045	0.011	42.319	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.045	0.043	44.027	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.084	-0.057	45.750	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.777	-0.871	41.334	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.005	0.008	42.383	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.022	-0.023	42.711	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.029	0.021	41.832	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	MET	0	0.005	0.002	38.285	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.031	-0.013	38.291	0.002	0.002	0.000	0.000	0.000	0.000
193	A	195	GLN	0	0.005	-0.010	40.105	0.007	0.007	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.027	0.000	36.525	0.003	0.003	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.941	-0.969	32.767	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	198	ASN	0	0.022	0.012	36.026	0.003	0.003	0.000	0.000	0.000	0.000
197	A	199	TYR	0	0.003	0.000	38.136	0.005	0.005	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.037	-0.006	28.303	0.005	0.005	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.037	0.004	34.718	0.003	0.003	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.025	-0.007	35.562	0.002	0.002	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.819	0.902	33.668	0.005	0.005	0.000	0.000	0.000	0.000
202	A	204	TRP	0	0.044	0.018	29.754	0.010	0.010	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.006	0.026	32.574	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.011	0.001	34.830	0.001	0.001	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.013	0.029	30.797	0.006	0.006	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.053	0.022	32.064	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.865	0.909	32.134	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.030	0.030	34.182	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.012	0.017	30.825	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.003	-0.023	36.170	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.024	-0.010	36.244	0.004	0.004	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.030	0.032	35.681	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	215	ILE	0	0.010	0.011	38.589	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.033	0.007	41.130	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.017	0.017	41.238	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.023	0.007	38.477	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.076	-0.037	43.128	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.910	-0.941	46.253	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	221	CYS	0	-0.073	-0.016	45.534	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.022	0.002	48.051	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.073	0.033	46.773	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	MET	0	-0.022	0.005	41.847	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.004	-0.008	45.719	0.003	0.003	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.024	-0.011	48.097	0.003	0.003	0.000	0.000	0.000	0.000
225	A	227	TYR	0	0.042	-0.002	40.880	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.008	-0.005	44.159	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.756	-0.844	45.441	0.005	0.005	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.016	-0.005	47.166	0.002	0.002	0.000	0.000	0.000	0.000
229	A	231	HIS	1	0.785	0.917	43.781	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.906	-0.968	45.126	0.013	0.013	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.048	0.005	40.594	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.885	-0.948	39.709	0.026	0.026	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.068	-0.050	39.161	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.045	0.018	43.753	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.906	-0.955	45.773	0.013	0.013	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.881	0.959	38.084	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.027	-0.033	37.790	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	240	VAL	0	0.069	0.027	44.786	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	ASN	0	0.061	0.040	47.722	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	242	PRO	0	-0.001	-0.004	47.204	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	PHE	0	-0.025	-0.007	47.696	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	ILE	0	-0.001	-0.003	49.751	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.025	0.012	52.968	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.894	0.939	46.880	0.009	0.009	0.000	0.000	0.000	0.000
245	A	247	HIS	1	0.875	0.936	50.467	0.013	0.013	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.032	0.022	55.035	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.017	-0.018	57.388	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	ARG	1	1.034	1.025	54.358	0.018	0.018	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.003	-0.009	58.163	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.883	0.941	60.722	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.915	-0.938	59.498	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	254	MET	0	-0.076	-0.040	59.587	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	HIS	0	-0.037	-0.001	63.408	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.812	-0.925	66.409	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.041	-0.015	65.317	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	PHE	0	0.036	0.025	67.208	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.822	0.946	69.501	0.010	0.010	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.020	-0.022	70.459	0.001	0.001	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.004	-0.025	70.303	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.094	-0.030	70.459	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	263	PRO	0	-0.058	-0.038	73.887	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.959	-0.969	75.991	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.074	0.039	74.701	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.052	-0.007	69.370	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.011	-0.035	68.321	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.917	-0.985	66.081	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.004	0.012	59.642	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	VAL	0	0.041	0.020	60.950	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.014	-0.025	57.916	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	LYN	0	0.036	0.006	55.993	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	SER	0	0.005	-0.001	52.725	0.002	0.002	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.831	-0.912	55.048	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	275	CYS	0	-0.031	0.003	56.699	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	LEU	0	0.003	-0.001	54.401	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	GLN	0	-0.009	-0.004	52.062	0.002	0.002	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.066	0.024	54.729	0.002	0.002	0.000	0.000	0.000	0.000
277	A	279	PHE	0	0.009	0.021	56.494	0.002	0.002	0.000	0.000	0.000	0.000
278	A	280	TYR	0	0.032	-0.005	52.868	0.001	0.001	0.000	0.000	0.000	0.000
279	A	281	MET	0	-0.041	-0.009	53.705	0.002	0.002	0.000	0.000	0.000	0.000
280	A	282	LEU	0	0.007	0.001	55.384	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.795	0.891	51.207	0.004	0.004	0.000	0.000	0.000	0.000
282	A	284	ASN	0	0.003	0.002	51.400	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.016	-0.011	54.690	0.002	0.002	0.000	0.000	0.000	0.000
284	A	286	ILE	0	-0.008	-0.006	57.461	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.784	0.874	52.201	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.915	0.962	52.947	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	289	ASN	0	-0.042	-0.002	56.027	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.842	-0.934	58.793	0.011	0.011	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.909	-0.949	60.896	0.006	0.006	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.036	-0.021	59.667	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	293	LEU	0	0.007	0.009	56.751	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.030	-0.022	61.316	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.936	-0.978	64.541	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.869	-0.944	60.029	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.009	0.003	61.606	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.916	0.946	63.376	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	299	PHE	0	-0.003	0.006	62.139	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	300	LEU	0	0.040	0.050	59.315	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.014	-0.002	63.489	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.140	-0.085	66.170	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	ILE	0	0.082	0.054	64.022	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.049	-0.009	66.201	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	GLY	0	0.039	0.021	63.742	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	ILE	0	-0.019	-0.021	60.873	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	LYS	1	0.930	0.956	63.328	0.008	0.008	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.066	-0.027	66.443	0.001	0.001	0.000	0.000	0.000	0.000
307	A	309	LEU	0	0.014	-0.006	59.319	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	310	ALA	0	-0.011	0.008	62.336	0.000	0.000	0.000	0.000	0.000	0.000
309	A	311	PRO	0	-0.051	-0.035	64.222	0.001	0.001	0.000	0.000	0.000	0.000
310	A	312	THR	0	-0.067	-0.020	61.302	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.072	0.014	59.314	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.053	-0.017	52.668	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	315	ILE	0	-0.024	-0.001	54.396	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	316	PRO	0	0.028	0.020	55.445	0.001	0.001	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.008	-0.006	58.541	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	ASP	-1	-0.866	-0.905	60.032	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	ALA	0	-0.026	-0.029	61.860	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	ASN	0	0.073	0.009	62.632	0.000	0.000	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.837	-0.897	56.330	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	322	LEU	0	0.027	0.020	59.304	0.002	0.002	0.000	0.000	0.000	0.000
321	A	323	LEU	0	0.037	0.015	61.814	0.001	0.001	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.859	0.924	60.622	0.000	0.000	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.031	-0.021	56.785	0.001	0.001	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.061	0.024	60.554	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.039	-0.025	63.107	0.001	0.001	0.000	0.000	0.000	0.000
326	A	328	ARG	1	0.867	0.951	55.765	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.027	-0.010	56.779	0.001	0.001	0.000	0.000	0.000	0.000
328	A	330	GLY	0	0.016	0.019	60.807	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	ASN	0	0.038	0.014	62.157	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	332	GLN	0	0.009	-0.015	64.134	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	333	GLY	0	0.033	0.016	67.360	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.046	0.024	64.198	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	335	CYS	0	-0.071	-0.035	66.188	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.018	-0.011	68.293	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	337	LEU	0	0.011	0.009	67.139	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	338	LEU	0	0.019	0.021	64.282	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.035	-0.027	68.785	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	340	SER	0	-0.010	0.003	71.882	0.000	0.000	0.000	0.000	0.000	0.000
339	A	341	ILE	0	-0.038	-0.012	68.869	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	342	PRO	0	0.076	0.029	72.232	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	SER	0	0.049	0.009	69.235	0.000	0.000	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.038	-0.022	67.819	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	LEU	0	-0.032	-0.004	70.410	0.001	0.001	0.000	0.000	0.000	0.000
344	A	346	ALA	0	-0.044	-0.023	73.590	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LEU	0	-0.004	-0.014	68.042	0.000	0.000	0.000	0.000	0.000	0.000
346	A	348	THR	0	-0.079	0.002	71.372	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	LYS	1	0.990	0.991	69.796	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)