FMO DATABASE

FMODB ID: ZNY7N

Calculation Name: 3BG1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BG1

Chain ID: A

ChEMBL ID:

UniProt ID: P49687

Base Structure: X-ray

Registration Date: 2023-09-26

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4099001.277954
FMO2-HF: Nuclear repulsion	3984486.218441
FMO2-HF: Total energy	-114515.059512
FMO2-MP2: Total energy	-114846.364088

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:14:ASP)

Summations of interaction energy for fragment #1(A:14:ASP)

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.
13.107	11.485	21.43	-11.353	-8.453	0.102

Interaction energy analysis for fragmet #1(A:14:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.942

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	16	ILE	0	-0.021	-0.018	3.831	5.237	7.126	-0.014	-0.801	-1.074	0.002
4	A	17	HIS	0	-0.046	-0.004	6.693	1.708	1.708	0.000	0.000	0.000	0.000
5	A	18	ASP	-1	-0.830	-0.929	8.999	18.708	18.708	0.000	0.000	0.000	0.000
6	A	19	ALA	0	-0.022	-0.023	11.261	2.082	2.082	0.000	0.000	0.000	0.000
7	A	20	GLN	0	0.062	0.055	13.211	-1.351	-1.351	0.000	0.000	0.000	0.000
8	A	21	MET	0	0.008	-0.001	16.962	0.302	0.302	0.000	0.000	0.000	0.000
9	A	22	ASP	-1	-0.855	-0.924	19.159	13.516	13.516	0.000	0.000	0.000	0.000
10	A	23	TYR	0	0.034	-0.005	21.632	-0.428	-0.428	0.000	0.000	0.000	0.000
11	A	24	TYR	0	-0.049	-0.042	25.251	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	25	GLY	0	-0.005	0.012	23.384	-0.168	-0.168	0.000	0.000	0.000	0.000
13	A	26	THR	0	-0.061	-0.022	23.496	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	27	ARG	1	0.806	0.872	19.143	-13.626	-13.626	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.003	0.004	14.197	-0.532	-0.532	0.000	0.000	0.000	0.000
16	A	29	ALA	0	0.024	0.034	14.373	0.793	0.793	0.000	0.000	0.000	0.000
17	A	30	THR	0	-0.036	-0.032	8.197	0.555	0.555	0.000	0.000	0.000	0.000
18	A	31	CYS	0	-0.086	-0.019	8.634	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	32	SER	0	0.049	-0.008	3.676	-2.988	-2.633	0.007	-0.172	-0.190	0.001
20	A	33	SER	0	0.009	-0.035	1.622	-37.014	-43.560	21.131	-9.124	-5.460	0.087
21	A	34	ASP	-1	-0.785	-0.833	2.923	37.079	39.650	0.304	-1.192	-1.682	0.012
22	A	35	ARG	1	0.873	0.954	4.351	-39.553	-39.444	0.002	-0.064	-0.047	0.000
23	A	36	SER	0	-0.069	-0.043	6.711	-6.721	-6.721	0.000	0.000	0.000	0.000
24	A	37	VAL	0	0.006	0.002	8.688	1.637	1.637	0.000	0.000	0.000	0.000
25	A	38	LYS	1	0.818	0.929	4.812	-49.473	-49.473	0.000	0.000	0.000	0.000
26	A	39	ILE	0	0.012	0.008	11.039	-0.431	-0.431	0.000	0.000	0.000	0.000
27	A	40	PHE	0	0.023	0.001	9.648	-0.380	-0.380	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.795	-0.880	15.612	12.960	12.960	0.000	0.000	0.000	0.000
29	A	42	VAL	0	0.053	0.015	17.369	0.634	0.634	0.000	0.000	0.000	0.000
30	A	43	ARG	1	0.891	0.923	20.034	-13.048	-13.048	0.000	0.000	0.000	0.000
31	A	44	ASN	0	-0.065	-0.040	23.145	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	45	GLY	0	0.023	0.023	21.179	-0.192	-0.192	0.000	0.000	0.000	0.000
33	A	46	GLY	0	-0.038	-0.020	19.495	0.678	0.678	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.021	-0.011	13.183	0.460	0.460	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.023	-0.007	16.326	0.191	0.191	0.000	0.000	0.000	0.000
36	A	49	LEU	0	-0.042	-0.014	11.485	0.006	0.006	0.000	0.000	0.000	0.000
37	A	50	ILE	0	-0.033	-0.014	14.958	-1.011	-1.011	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.010	0.004	15.495	-0.641	-0.641	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.792	-0.926	9.327	32.004	32.004	0.000	0.000	0.000	0.000
40	A	53	LEU	0	-0.010	0.015	12.680	-0.623	-0.623	0.000	0.000	0.000	0.000
41	A	54	ARG	1	0.840	0.890	7.903	-31.829	-31.829	0.000	0.000	0.000	0.000
42	A	55	GLY	0	0.011	0.003	12.644	-1.749	-1.749	0.000	0.000	0.000	0.000
43	A	56	HIS	1	0.820	0.908	11.607	-23.320	-23.320	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.851	-0.924	12.153	19.349	19.349	0.000	0.000	0.000	0.000
45	A	58	GLY	0	-0.048	-0.033	10.500	0.102	0.102	0.000	0.000	0.000	0.000
46	A	59	PRO	0	0.019	0.023	6.947	0.206	0.206	0.000	0.000	0.000	0.000
47	A	60	VAL	0	-0.028	0.002	8.164	-4.964	-4.964	0.000	0.000	0.000	0.000
48	A	61	TRP	0	-0.031	-0.004	8.581	3.097	3.097	0.000	0.000	0.000	0.000
49	A	62	GLN	0	0.086	0.024	11.818	-0.436	-0.436	0.000	0.000	0.000	0.000
50	A	63	VAL	0	-0.014	-0.025	13.148	-0.157	-0.157	0.000	0.000	0.000	0.000
51	A	64	ALA	0	-0.012	0.008	15.992	-0.307	-0.307	0.000	0.000	0.000	0.000
52	A	65	TRP	0	0.010	0.005	17.761	-0.259	-0.259	0.000	0.000	0.000	0.000
53	A	66	ALA	0	-0.015	0.009	21.584	-0.343	-0.343	0.000	0.000	0.000	0.000
54	A	67	HIS	0	0.054	0.016	25.177	0.104	0.104	0.000	0.000	0.000	0.000
55	A	68	PRO	0	0.039	0.011	27.323	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	69	MET	0	-0.055	-0.010	29.043	-0.338	-0.338	0.000	0.000	0.000	0.000
57	A	70	TYR	0	-0.040	-0.030	29.590	-0.350	-0.350	0.000	0.000	0.000	0.000
58	A	71	GLY	0	0.013	0.011	29.447	0.073	0.073	0.000	0.000	0.000	0.000
59	A	72	ASN	0	-0.054	-0.041	24.342	0.057	0.057	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.010	-0.013	23.525	0.076	0.076	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.011	0.004	15.839	0.153	0.153	0.000	0.000	0.000	0.000
62	A	75	ALA	0	0.003	0.009	19.679	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	76	SER	0	0.010	0.004	14.318	1.288	1.288	0.000	0.000	0.000	0.000
64	A	77	CYS	0	-0.024	0.007	15.311	-0.948	-0.948	0.000	0.000	0.000	0.000
65	A	78	SER	0	0.027	-0.010	11.714	1.746	1.746	0.000	0.000	0.000	0.000
66	A	79	TYR	0	0.005	-0.013	12.060	-1.945	-1.945	0.000	0.000	0.000	0.000
67	A	80	ASP	-1	-0.795	-0.874	13.934	19.898	19.898	0.000	0.000	0.000	0.000
68	A	81	ARG	1	0.860	0.946	15.737	-17.956	-17.956	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.813	0.900	17.467	-17.919	-17.919	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.007	-0.014	17.375	1.168	1.168	0.000	0.000	0.000	0.000
71	A	84	ILE	0	-0.054	-0.021	16.343	-0.806	-0.806	0.000	0.000	0.000	0.000
72	A	85	ILE	0	0.007	0.000	19.379	0.552	0.552	0.000	0.000	0.000	0.000
73	A	86	TRP	0	0.036	0.007	15.505	-0.943	-0.943	0.000	0.000	0.000	0.000
74	A	87	ARG	1	0.889	0.945	21.111	-11.139	-11.139	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.725	-0.826	23.199	13.494	13.494	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.907	-0.951	24.924	10.262	10.262	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.075	-0.045	28.116	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.029	0.021	24.416	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	92	THR	0	-0.044	-0.031	23.378	0.611	0.611	0.000	0.000	0.000	0.000
80	A	93	TRP	0	-0.046	-0.026	19.709	0.183	0.183	0.000	0.000	0.000	0.000
81	A	94	GLU	-1	-0.898	-0.943	20.894	13.104	13.104	0.000	0.000	0.000	0.000
82	A	95	LYS	1	0.760	0.864	20.049	-15.510	-15.510	0.000	0.000	0.000	0.000
83	A	96	SER	0	-0.022	-0.003	22.481	-0.533	-0.533	0.000	0.000	0.000	0.000
84	A	97	HIS	0	0.019	0.011	24.343	-0.558	-0.558	0.000	0.000	0.000	0.000
85	A	98	GLU	-1	-0.819	-0.899	19.995	16.533	16.533	0.000	0.000	0.000	0.000
86	A	99	HIS	0	-0.018	0.002	22.345	-0.687	-0.687	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.056	0.012	21.973	0.828	0.828	0.000	0.000	0.000	0.000
88	A	101	GLY	0	-0.007	0.012	23.362	-0.259	-0.259	0.000	0.000	0.000	0.000
89	A	102	HIS	0	-0.024	-0.011	22.542	-0.169	-0.169	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.846	-0.926	23.419	12.524	12.524	0.000	0.000	0.000	0.000
91	A	104	SER	0	-0.094	-0.063	19.920	0.284	0.284	0.000	0.000	0.000	0.000
92	A	105	SER	0	-0.034	-0.016	15.461	-0.246	-0.246	0.000	0.000	0.000	0.000
93	A	106	VAL	0	0.026	0.014	17.136	-0.817	-0.817	0.000	0.000	0.000	0.000
94	A	107	ASN	0	0.023	0.021	15.596	1.823	1.823	0.000	0.000	0.000	0.000
95	A	108	SER	0	0.014	0.002	15.917	0.554	0.554	0.000	0.000	0.000	0.000
96	A	109	VAL	0	0.006	-0.016	18.406	-0.724	-0.724	0.000	0.000	0.000	0.000
97	A	110	CYS	0	-0.032	0.000	20.563	0.060	0.060	0.000	0.000	0.000	0.000
98	A	111	TRP	0	0.016	-0.006	22.113	-0.739	-0.739	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.008	0.002	25.861	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	113	PRO	0	-0.015	-0.012	29.532	0.073	0.073	0.000	0.000	0.000	0.000
101	A	114	HIS	0	0.013	0.003	31.384	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.843	-0.905	32.604	8.957	8.957	0.000	0.000	0.000	0.000
103	A	116	TYR	0	-0.062	-0.027	33.560	-0.416	-0.416	0.000	0.000	0.000	0.000
104	A	117	GLY	0	0.014	-0.002	34.101	-0.325	-0.325	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.025	0.017	27.633	0.260	0.260	0.000	0.000	0.000	0.000
106	A	119	ILE	0	0.004	-0.007	29.764	0.015	0.015	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.003	-0.003	22.011	0.266	0.266	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.002	0.013	25.974	-0.185	-0.185	0.000	0.000	0.000	0.000
109	A	122	CYS	0	-0.010	0.000	22.096	0.853	0.853	0.000	0.000	0.000	0.000
110	A	123	GLY	0	0.031	0.010	21.530	-0.776	-0.776	0.000	0.000	0.000	0.000
111	A	124	SER	0	-0.034	-0.046	20.373	0.906	0.906	0.000	0.000	0.000	0.000
112	A	125	SER	0	0.014	-0.003	18.636	-0.361	-0.361	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.783	-0.868	20.777	13.460	13.460	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.029	0.023	23.885	-0.569	-0.569	0.000	0.000	0.000	0.000
115	A	128	ALA	0	-0.073	-0.029	25.540	-0.530	-0.530	0.000	0.000	0.000	0.000
116	A	129	ILE	0	0.016	0.002	25.226	0.512	0.512	0.000	0.000	0.000	0.000
117	A	130	SER	0	-0.050	-0.020	25.379	-0.415	-0.415	0.000	0.000	0.000	0.000
118	A	131	LEU	0	0.014	0.009	26.689	0.367	0.367	0.000	0.000	0.000	0.000
119	A	132	LEU	0	0.008	0.007	24.144	-0.425	-0.425	0.000	0.000	0.000	0.000
120	A	133	THR	0	-0.027	-0.021	28.647	0.046	0.046	0.000	0.000	0.000	0.000
121	A	134	TYR	0	0.006	0.017	30.595	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	135	THR	0	-0.036	-0.037	32.153	-0.183	-0.183	0.000	0.000	0.000	0.000
123	A	136	GLY	0	-0.036	-0.020	35.189	0.066	0.066	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.888	-0.947	35.731	9.020	9.020	0.000	0.000	0.000	0.000
125	A	138	GLY	0	-0.010	0.005	31.808	0.293	0.293	0.000	0.000	0.000	0.000
126	A	139	GLN	0	-0.080	-0.047	32.547	0.002	0.002	0.000	0.000	0.000	0.000
127	A	140	TRP	0	0.069	0.014	27.494	0.189	0.189	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.879	-0.901	31.377	9.004	9.004	0.000	0.000	0.000	0.000
129	A	142	VAL	0	-0.045	-0.037	28.429	0.338	0.338	0.000	0.000	0.000	0.000
130	A	143	LYS	1	0.846	0.935	31.359	-9.257	-9.257	0.000	0.000	0.000	0.000
131	A	144	LYS	1	0.828	0.916	27.239	-11.571	-11.571	0.000	0.000	0.000	0.000
132	A	145	ILE	0	-0.002	0.003	29.998	-0.429	-0.429	0.000	0.000	0.000	0.000
133	A	146	ASN	0	0.031	-0.007	29.704	0.718	0.718	0.000	0.000	0.000	0.000
134	A	147	ASN	0	-0.028	-0.026	29.663	-0.368	-0.368	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.063	0.053	28.214	-0.247	-0.247	0.000	0.000	0.000	0.000
136	A	149	HIS	1	0.773	0.858	26.101	-12.026	-12.026	0.000	0.000	0.000	0.000
137	A	150	THR	0	-0.025	-0.018	27.665	0.154	0.154	0.000	0.000	0.000	0.000
138	A	151	ILE	0	-0.013	-0.009	23.529	-0.153	-0.153	0.000	0.000	0.000	0.000
139	A	152	GLY	0	0.036	0.034	22.387	0.603	0.603	0.000	0.000	0.000	0.000
140	A	153	CYS	0	-0.122	-0.072	22.457	-0.433	-0.433	0.000	0.000	0.000	0.000
141	A	154	ASN	0	-0.069	-0.054	18.734	1.413	1.413	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.031	0.032	18.777	0.832	0.832	0.000	0.000	0.000	0.000
143	A	156	VAL	0	0.009	-0.004	21.267	-0.868	-0.868	0.000	0.000	0.000	0.000
144	A	157	SER	0	0.022	0.027	23.432	0.208	0.208	0.000	0.000	0.000	0.000
145	A	158	TRP	0	-0.002	-0.024	25.922	-0.750	-0.750	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.014	0.018	29.214	0.083	0.083	0.000	0.000	0.000	0.000
147	A	160	PRO	0	-0.002	-0.007	32.311	0.040	0.040	0.000	0.000	0.000	0.000
148	A	161	ALA	0	0.020	0.011	33.607	-0.211	-0.211	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.041	-0.023	36.371	-0.213	-0.213	0.000	0.000	0.000	0.000
150	A	163	VAL	0	0.038	0.015	39.414	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	164	PRO	0	-0.037	0.000	42.457	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.010	-0.002	45.112	-0.182	-0.182	0.000	0.000	0.000	0.000
153	A	166	SER	0	-0.042	-0.023	46.869	0.006	0.006	0.000	0.000	0.000	0.000
154	A	167	LEU	0	-0.005	-0.012	48.182	-0.170	-0.170	0.000	0.000	0.000	0.000
155	A	168	ILE	0	-0.014	-0.002	46.330	-0.106	-0.106	0.000	0.000	0.000	0.000
156	A	169	ASP	-1	-0.885	-0.944	46.302	7.085	7.085	0.000	0.000	0.000	0.000
157	A	170	HIS	0	-0.001	-0.011	48.719	-0.175	-0.175	0.000	0.000	0.000	0.000
158	A	171	PRO	0	-0.027	0.016	52.025	0.052	0.052	0.000	0.000	0.000	0.000
159	A	172	SER	0	-0.073	-0.045	52.194	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	173	GLY	0	0.043	0.019	51.549	0.031	0.031	0.000	0.000	0.000	0.000
161	A	174	GLN	0	-0.041	-0.031	47.760	0.142	0.142	0.000	0.000	0.000	0.000
162	A	175	LYS	1	0.907	0.960	38.714	-8.416	-8.416	0.000	0.000	0.000	0.000
163	A	176	PRO	0	0.026	0.011	42.791	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	177	ASN	0	-0.011	-0.006	42.538	0.339	0.339	0.000	0.000	0.000	0.000
165	A	178	TYR	0	0.027	0.002	38.855	-0.097	-0.097	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.023	0.007	38.980	0.021	0.021	0.000	0.000	0.000	0.000
167	A	180	LYS	1	0.872	0.935	35.765	-8.454	-8.454	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.922	0.959	34.811	-8.339	-8.339	0.000	0.000	0.000	0.000
169	A	182	PHE	0	-0.014	-0.003	28.609	0.238	0.238	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.002	0.014	28.818	-0.324	-0.324	0.000	0.000	0.000	0.000
171	A	184	SER	0	0.040	0.021	25.809	0.413	0.413	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.061	0.029	24.467	-0.544	-0.544	0.000	0.000	0.000	0.000
173	A	186	GLY	0	0.047	0.017	22.949	0.464	0.464	0.000	0.000	0.000	0.000
174	A	187	CYS	0	-0.035	-0.006	21.221	0.073	0.073	0.000	0.000	0.000	0.000
175	A	188	ASP	-1	-0.775	-0.870	23.549	11.433	11.433	0.000	0.000	0.000	0.000
176	A	189	ASN	0	-0.037	-0.014	26.186	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	190	LEU	0	-0.021	0.005	27.614	-0.219	-0.219	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.017	-0.013	27.174	0.557	0.557	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.742	0.851	29.293	-10.595	-10.595	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.016	0.005	30.448	0.405	0.405	0.000	0.000	0.000	0.000
181	A	194	TRP	0	-0.043	-0.021	29.763	-0.314	-0.314	0.000	0.000	0.000	0.000
182	A	195	LYS	1	0.867	0.911	34.029	-7.770	-7.770	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.849	-0.915	36.460	8.878	8.878	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.873	-0.926	37.756	7.601	7.601	0.000	0.000	0.000	0.000
185	A	198	GLU	-1	-0.850	-0.922	41.270	7.598	7.598	0.000	0.000	0.000	0.000
186	A	199	ASP	-1	-0.844	-0.913	42.555	7.686	7.686	0.000	0.000	0.000	0.000
187	A	200	GLY	0	0.021	0.019	40.783	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	201	GLN	0	-0.066	-0.039	37.151	0.229	0.229	0.000	0.000	0.000	0.000
189	A	202	TRP	0	0.051	0.014	33.692	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	203	LYS	1	0.783	0.899	36.320	-8.008	-8.008	0.000	0.000	0.000	0.000
191	A	204	GLU	-1	-0.815	-0.902	34.264	9.618	9.618	0.000	0.000	0.000	0.000
192	A	205	GLU	-1	-0.881	-0.941	35.839	8.476	8.476	0.000	0.000	0.000	0.000
193	A	206	GLN	0	-0.013	-0.021	36.146	-0.218	-0.218	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.924	0.979	34.071	-8.668	-8.668	0.000	0.000	0.000	0.000
195	A	208	LEU	0	-0.002	0.007	32.312	-0.281	-0.281	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.940	-0.973	31.821	9.446	9.446	0.000	0.000	0.000	0.000
197	A	210	ALA	0	0.013	-0.005	31.370	-0.298	-0.298	0.000	0.000	0.000	0.000
198	A	211	HIS	0	-0.033	0.018	26.335	-0.107	-0.107	0.000	0.000	0.000	0.000
199	A	212	SER	0	-0.016	-0.034	28.020	-0.302	-0.302	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.886	-0.941	23.053	13.575	13.575	0.000	0.000	0.000	0.000
201	A	214	TRP	0	-0.016	-0.020	17.933	0.428	0.428	0.000	0.000	0.000	0.000
202	A	215	VAL	0	-0.019	0.000	22.296	0.303	0.303	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.791	0.899	16.424	-17.983	-17.983	0.000	0.000	0.000	0.000
204	A	217	ASP	-1	-0.722	-0.871	19.139	16.906	16.906	0.000	0.000	0.000	0.000
205	A	218	VAL	0	-0.037	-0.036	21.051	-0.776	-0.776	0.000	0.000	0.000	0.000
206	A	219	ALA	0	0.005	0.014	23.602	0.187	0.187	0.000	0.000	0.000	0.000
207	A	220	TRP	0	0.036	0.008	25.516	-0.581	-0.581	0.000	0.000	0.000	0.000
208	A	221	ALA	0	0.010	0.020	28.490	0.317	0.317	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.031	-0.013	29.307	-0.209	-0.209	0.000	0.000	0.000	0.000
210	A	223	SER	0	0.057	0.013	32.025	-0.155	-0.155	0.000	0.000	0.000	0.000
211	A	224	ILE	0	-0.022	0.008	34.826	-0.125	-0.125	0.000	0.000	0.000	0.000
212	A	225	GLY	0	-0.035	-0.021	37.234	-0.233	-0.233	0.000	0.000	0.000	0.000
213	A	226	LEU	0	-0.045	-0.029	39.254	-0.189	-0.189	0.000	0.000	0.000	0.000
214	A	227	PRO	0	0.025	0.009	39.419	0.221	0.221	0.000	0.000	0.000	0.000
215	A	228	THR	0	-0.016	0.012	39.618	0.052	0.052	0.000	0.000	0.000	0.000
216	A	229	SER	0	-0.029	-0.011	35.626	0.260	0.260	0.000	0.000	0.000	0.000
217	A	230	THR	0	0.037	0.003	32.730	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.038	-0.007	28.673	0.247	0.247	0.000	0.000	0.000	0.000
219	A	232	ALA	0	-0.004	0.017	26.629	-0.201	-0.201	0.000	0.000	0.000	0.000
220	A	233	SER	0	0.013	-0.021	24.933	0.142	0.142	0.000	0.000	0.000	0.000
221	A	234	CYS	0	-0.057	-0.008	20.432	-0.270	-0.270	0.000	0.000	0.000	0.000
222	A	235	SER	0	0.017	-0.013	22.165	0.272	0.272	0.000	0.000	0.000	0.000
223	A	236	GLN	0	0.091	0.051	18.094	1.209	1.209	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.787	-0.841	21.452	11.746	11.746	0.000	0.000	0.000	0.000
225	A	238	GLY	0	0.065	0.037	23.020	-0.538	-0.538	0.000	0.000	0.000	0.000
226	A	239	ARG	1	0.804	0.897	24.037	-10.889	-10.889	0.000	0.000	0.000	0.000
227	A	240	VAL	0	0.034	0.011	24.050	0.507	0.507	0.000	0.000	0.000	0.000
228	A	241	PHE	0	0.003	-0.008	26.670	-0.547	-0.547	0.000	0.000	0.000	0.000
229	A	242	ILE	0	0.024	0.000	28.765	0.416	0.416	0.000	0.000	0.000	0.000
230	A	243	TRP	0	-0.029	-0.008	29.679	-0.567	-0.567	0.000	0.000	0.000	0.000
231	A	244	THR	0	0.016	-0.003	33.638	0.207	0.207	0.000	0.000	0.000	0.000
232	A	245	CYS	0	-0.054	-0.019	36.663	-0.118	-0.118	0.000	0.000	0.000	0.000
233	A	246	ASP	-1	-0.901	-0.957	39.239	7.759	7.759	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.853	-0.918	42.409	6.945	6.945	0.000	0.000	0.000	0.000
235	A	248	ALA	0	0.012	0.003	42.880	0.187	0.187	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.102	-0.057	43.245	-0.242	-0.242	0.000	0.000	0.000	0.000
237	A	250	SER	0	0.025	0.021	43.637	-0.101	-0.101	0.000	0.000	0.000	0.000
238	A	251	ASN	0	-0.005	-0.002	41.408	0.256	0.256	0.000	0.000	0.000	0.000
239	A	252	THR	0	-0.028	-0.026	41.600	-0.059	-0.059	0.000	0.000	0.000	0.000
240	A	253	TRP	0	0.037	0.021	35.032	0.042	0.042	0.000	0.000	0.000	0.000
241	A	254	SER	0	0.021	0.011	37.658	0.139	0.139	0.000	0.000	0.000	0.000
242	A	255	PRO	0	-0.032	-0.008	34.352	0.179	0.179	0.000	0.000	0.000	0.000
243	A	256	LYS	1	0.858	0.912	34.186	-8.897	-8.897	0.000	0.000	0.000	0.000
244	A	257	LEU	0	-0.058	-0.031	30.314	0.299	0.299	0.000	0.000	0.000	0.000
245	A	258	LEU	0	-0.025	0.007	27.135	-0.219	-0.219	0.000	0.000	0.000	0.000
246	A	259	HIS	0	-0.002	-0.014	26.581	-0.523	-0.523	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.853	0.923	26.828	-11.402	-11.402	0.000	0.000	0.000	0.000
248	A	261	PHE	0	0.019	0.029	23.244	-0.212	-0.212	0.000	0.000	0.000	0.000
249	A	262	ASN	0	-0.069	-0.052	22.634	-0.357	-0.357	0.000	0.000	0.000	0.000
250	A	263	ASP	-1	-0.869	-0.924	18.716	16.579	16.579	0.000	0.000	0.000	0.000
251	A	264	VAL	0	-0.034	-0.016	17.340	-0.609	-0.609	0.000	0.000	0.000	0.000
252	A	265	VAL	0	-0.035	-0.015	18.444	0.489	0.489	0.000	0.000	0.000	0.000
253	A	266	TRP	0	0.020	-0.012	14.322	0.225	0.225	0.000	0.000	0.000	0.000
254	A	267	HIS	0	0.036	-0.003	13.941	1.541	1.541	0.000	0.000	0.000	0.000
255	A	268	VAL	0	-0.042	-0.020	17.854	-0.431	-0.431	0.000	0.000	0.000	0.000
256	A	269	SER	0	0.001	0.009	21.018	-0.142	-0.142	0.000	0.000	0.000	0.000
257	A	270	TRP	0	0.010	-0.005	22.949	-0.453	-0.453	0.000	0.000	0.000	0.000
258	A	271	SER	0	-0.047	-0.013	26.494	0.027	0.027	0.000	0.000	0.000	0.000
259	A	272	ILE	0	0.029	-0.002	27.094	-0.435	-0.435	0.000	0.000	0.000	0.000
260	A	273	THR	0	0.003	0.001	30.114	-0.197	-0.197	0.000	0.000	0.000	0.000
261	A	274	ALA	0	-0.034	-0.026	32.030	-0.322	-0.322	0.000	0.000	0.000	0.000
262	A	275	ASN	0	0.027	0.011	31.002	0.037	0.037	0.000	0.000	0.000	0.000
263	A	276	ILE	0	-0.022	-0.009	27.655	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	277	LEU	0	0.021	0.016	25.389	0.306	0.306	0.000	0.000	0.000	0.000
265	A	278	ALA	0	-0.009	-0.004	21.743	-0.101	-0.101	0.000	0.000	0.000	0.000
266	A	279	VAL	0	0.007	-0.008	21.808	0.198	0.198	0.000	0.000	0.000	0.000
267	A	280	SER	0	0.016	-0.004	16.654	0.050	0.050	0.000	0.000	0.000	0.000
268	A	281	GLY	0	0.007	-0.008	16.636	0.558	0.558	0.000	0.000	0.000	0.000
269	A	282	GLY	0	-0.004	0.025	17.664	-0.721	-0.721	0.000	0.000	0.000	0.000
270	A	283	ASP	-1	-0.877	-0.949	17.603	15.695	15.695	0.000	0.000	0.000	0.000
271	A	284	ASN	0	-0.077	-0.058	12.739	0.565	0.565	0.000	0.000	0.000	0.000
272	A	285	LYS	1	0.845	0.941	15.615	-13.275	-13.275	0.000	0.000	0.000	0.000
273	A	286	VAL	0	0.024	0.006	16.900	0.418	0.418	0.000	0.000	0.000	0.000
274	A	287	THR	0	-0.005	0.005	19.604	-0.747	-0.747	0.000	0.000	0.000	0.000
275	A	288	LEU	0	-0.002	0.008	23.409	0.155	0.155	0.000	0.000	0.000	0.000
276	A	289	TRP	0	0.034	-0.003	25.151	-0.691	-0.691	0.000	0.000	0.000	0.000
277	A	290	LYS	1	0.939	0.964	29.042	-9.087	-9.087	0.000	0.000	0.000	0.000
278	A	291	GLU	-1	-0.802	-0.862	32.395	8.754	8.754	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.065	-0.047	35.495	-0.163	-0.163	0.000	0.000	0.000	0.000
280	A	293	VAL	0	-0.009	-0.032	38.436	-0.047	-0.047	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.892	-0.936	41.569	7.546	7.546	0.000	0.000	0.000	0.000
282	A	295	GLY	0	0.015	0.025	39.759	-0.109	-0.109	0.000	0.000	0.000	0.000
283	A	296	GLN	0	0.015	0.013	36.480	0.406	0.406	0.000	0.000	0.000	0.000
284	A	297	TRP	0	-0.029	-0.015	30.422	0.216	0.216	0.000	0.000	0.000	0.000
285	A	298	VAL	0	-0.026	-0.013	33.251	-0.072	-0.072	0.000	0.000	0.000	0.000
286	A	299	CYS	0	-0.026	-0.002	27.536	0.240	0.240	0.000	0.000	0.000	0.000
287	A	300	ILE	0	-0.063	-0.043	29.061	-0.354	-0.354	0.000	0.000	0.000	0.000
288	A	301	SER	0	-0.039	-0.034	25.437	-0.218	-0.218	0.000	0.000	0.000	0.000
289	A	302	ASP	-1	-0.765	-0.861	22.519	13.887	13.887	0.000	0.000	0.000	0.000
290	A	303	VAL	0	-0.017	-0.001	19.312	-0.329	-0.329	0.000	0.000	0.000	0.000
291	A	304	ASN	0	-0.033	-0.015	15.480	-0.281	-0.281	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASP)