FMO DATABASE

FMODB ID: G52Z1

Calculation Name: 2O6X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O6X

Chain ID: A

ChEMBL ID:

UniProt ID: Q24940

Base Structure: X-ray

Registration Date: 2023-09-23

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4779879.577067
FMO2-HF: Nuclear repulsion	4654306.490225
FMO2-HF: Total energy	-125573.086843
FMO2-MP2: Total energy	-125932.260244

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:8:ASN)

Summations of interaction energy for fragment #1(A:8: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.
-33.415	-30.548	17.283	-9.109	-11.04	-0.083

Interaction energy analysis for fragmet #1(A:8:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.036

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	10	ASP	-1	-0.849	-0.910	3.887	0.082	1.505	-0.010	-0.569	-0.844	0.001
4	A	11	LEU	0	0.016	0.012	2.599	-2.396	-1.042	0.572	-0.546	-1.380	0.000
5	A	12	TRP	0	0.017	0.007	3.895	-0.669	-0.269	0.000	-0.172	-0.228	0.000
6	A	13	HIS	0	0.012	-0.014	5.258	0.447	0.557	-0.001	-0.003	-0.106	0.000
7	A	14	GLN	0	0.031	0.025	7.411	0.084	0.084	0.000	0.000	0.000	0.000
8	A	15	TRP	0	-0.042	-0.030	7.604	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.795	0.899	9.000	1.523	1.523	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.825	0.893	9.173	-0.705	-0.705	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.075	-0.022	12.496	0.067	0.067	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.002	-0.019	12.079	0.040	0.040	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.060	-0.027	15.552	0.011	0.011	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.775	0.908	13.116	0.968	0.968	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.892	-0.940	14.046	-0.391	-0.391	0.000	0.000	0.000	0.000
16	A	23	TYR	0	-0.043	-0.061	11.744	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	24	ASN	0	0.009	-0.005	16.571	0.054	0.054	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.015	-0.012	17.062	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	26	ALA	0	-0.020	-0.001	17.470	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.843	-0.910	15.860	-1.064	-1.064	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.806	-0.894	10.809	-1.834	-1.834	0.000	0.000	0.000	0.000
22	A	29	GLN	0	0.034	0.004	8.694	-0.150	-0.150	0.000	0.000	0.000	0.000
23	A	30	HIS	0	0.020	0.007	11.083	-0.532	-0.532	0.000	0.000	0.000	0.000
24	A	31	ARG	1	0.758	0.848	11.810	1.032	1.032	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.783	0.869	2.585	7.754	8.470	0.206	-0.277	-0.644	0.000
26	A	33	ASN	0	0.002	-0.003	7.174	-1.505	-1.505	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.021	-0.006	8.557	-0.368	-0.368	0.000	0.000	0.000	0.000
28	A	35	TRP	0	0.010	0.009	2.195	-0.686	0.043	1.000	-0.509	-1.220	-0.001
29	A	36	GLU	-1	-0.766	-0.864	1.760	-38.573	-41.685	15.234	-6.559	-5.563	-0.084
30	A	37	LYS	1	0.857	0.930	4.706	2.738	2.793	-0.001	-0.002	-0.052	0.000
31	A	38	ASN	0	-0.023	-0.013	7.635	0.900	0.900	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.030	0.012	2.806	0.190	0.912	0.269	-0.295	-0.696	0.002
33	A	40	LYS	1	0.847	0.913	5.647	3.057	3.057	0.000	0.000	0.000	0.000
34	A	41	HIS	0	-0.042	-0.026	6.345	0.745	0.745	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.003	-0.004	7.926	0.439	0.439	0.000	0.000	0.000	0.000
36	A	43	GLN	0	-0.030	-0.018	3.030	-1.221	-0.751	0.014	-0.177	-0.307	-0.001
37	A	44	GLU	-1	-0.806	-0.882	8.136	-0.801	-0.801	0.000	0.000	0.000	0.000
38	A	45	HIS	0	-0.040	-0.011	10.992	0.132	0.132	0.000	0.000	0.000	0.000
39	A	46	ASN	0	0.034	-0.005	11.099	0.035	0.035	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.005	0.006	10.362	0.101	0.101	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.869	0.928	13.748	0.618	0.618	0.000	0.000	0.000	0.000
42	A	49	HIS	0	-0.043	-0.029	16.130	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.902	-0.936	15.947	0.371	0.371	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.081	-0.034	17.893	0.023	0.023	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.018	-0.008	20.314	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.064	-0.031	19.216	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.022	-0.007	17.785	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.001	-0.002	20.919	0.028	0.028	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.079	-0.064	17.964	0.061	0.061	0.000	0.000	0.000	0.000
50	A	57	THR	0	0.051	0.038	15.167	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.014	-0.005	12.482	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	59	GLY	0	-0.016	-0.025	11.035	0.194	0.194	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.019	0.005	7.187	-0.163	-0.163	0.000	0.000	0.000	0.000
54	A	61	ASN	0	0.031	0.010	11.045	0.122	0.122	0.000	0.000	0.000	0.000
55	A	62	GLN	0	0.059	0.043	13.035	-0.202	-0.202	0.000	0.000	0.000	0.000
56	A	63	PHE	0	0.016	-0.001	14.932	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.009	0.003	8.648	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.738	-0.845	10.365	-1.786	-1.786	0.000	0.000	0.000	0.000
59	A	66	MET	0	-0.023	0.014	11.766	0.131	0.131	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.015	-0.037	13.878	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	68	PHE	0	0.038	0.007	15.798	0.112	0.112	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.820	-0.888	18.174	-0.927	-0.927	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.817	-0.875	17.488	-0.995	-0.995	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.015	-0.017	18.438	0.074	0.074	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.825	0.887	20.469	0.543	0.543	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.019	-0.014	23.524	0.056	0.056	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.877	0.951	20.736	0.698	0.698	0.000	0.000	0.000	0.000
68	A	75	TYR	0	-0.092	-0.060	21.990	0.033	0.033	0.000	0.000	0.000	0.000
69	A	76	LEU	0	-0.061	0.000	22.927	0.028	0.028	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.004	-0.009	27.096	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.855	-0.931	30.133	-0.361	-0.361	0.000	0.000	0.000	0.000
72	A	79	MET	0	-0.077	-0.020	32.903	0.013	0.013	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.018	0.022	35.365	0.011	0.011	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.899	0.933	37.514	0.208	0.208	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.024	0.008	40.662	0.007	0.007	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.017	-0.014	43.459	0.008	0.008	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.808	-0.900	40.293	-0.175	-0.175	0.000	0.000	0.000	0.000
78	A	85	ILE	0	-0.024	0.002	43.845	0.005	0.005	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.012	0.001	45.949	0.008	0.008	0.000	0.000	0.000	0.000
80	A	87	SER	0	-0.005	-0.005	45.813	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	88	HIS	0	-0.008	-0.011	47.254	0.010	0.010	0.000	0.000	0.000	0.000
82	A	89	GLY	0	-0.037	-0.028	48.423	0.002	0.002	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.041	-0.009	48.785	0.002	0.002	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.014	0.009	47.536	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	92	TYR	0	-0.003	-0.004	45.704	0.006	0.006	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.855	-0.928	46.712	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.011	0.015	49.115	0.004	0.004	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.059	-0.043	50.693	0.005	0.005	0.000	0.000	0.000	0.000
89	A	96	ASN	0	0.052	0.027	50.100	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.896	0.934	45.454	0.052	0.052	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.023	-0.006	48.188	0.003	0.003	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.011	0.026	44.000	0.002	0.002	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.016	0.019	42.466	0.001	0.001	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.860	-0.922	41.063	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.799	0.884	36.763	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	103	ILE	0	0.013	-0.001	37.530	0.005	0.005	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.741	-0.862	33.135	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	105	TRP	0	0.017	0.004	36.482	0.012	0.012	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.816	0.885	28.705	0.023	0.023	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.845	-0.909	36.202	0.023	0.023	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.051	-0.018	38.507	0.004	0.004	0.000	0.000	0.000	0.000
102	A	109	GLY	0	-0.001	0.006	38.845	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	110	TYR	0	-0.037	-0.014	39.819	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.002	-0.019	33.767	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.015	-0.022	34.699	0.008	0.008	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.762	-0.862	28.981	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.091	-0.041	25.588	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.799	0.888	28.449	0.121	0.121	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.839	-0.940	22.549	-0.339	-0.339	0.000	0.000	0.000	0.000
110	A	117	GLN	0	0.034	0.022	25.615	0.032	0.032	0.000	0.000	0.000	0.000
111	A	118	GLY	0	0.060	0.043	24.165	0.005	0.005	0.000	0.000	0.000	0.000
112	A	119	ASN	0	-0.016	-0.011	23.441	-0.086	-0.086	0.000	0.000	0.000	0.000
113	A	120	CYS	0	-0.066	-0.032	25.170	0.015	0.015	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.098	0.058	27.733	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.012	-0.029	29.141	0.014	0.014	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.040	0.020	29.793	0.022	0.022	0.000	0.000	0.000	0.000
117	A	124	TRP	0	0.044	0.026	30.542	0.031	0.031	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.003	0.017	34.111	0.020	0.020	0.000	0.000	0.000	0.000
119	A	126	PHE	0	0.015	-0.004	30.498	0.017	0.017	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.062	-0.023	33.319	0.019	0.019	0.000	0.000	0.000	0.000
121	A	128	THR	0	-0.012	-0.034	34.630	0.016	0.016	0.000	0.000	0.000	0.000
122	A	129	THR	0	-0.028	-0.037	35.546	0.010	0.010	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.048	0.030	35.543	0.012	0.012	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.026	-0.032	36.497	0.013	0.013	0.000	0.000	0.000	0.000
125	A	132	MET	0	-0.033	-0.016	39.305	0.010	0.010	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.764	-0.845	36.651	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	134	GLY	0	0.053	0.032	39.995	0.009	0.009	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.043	-0.041	41.087	0.011	0.011	0.000	0.000	0.000	0.000
129	A	136	TYR	0	0.023	0.002	44.197	0.004	0.004	0.000	0.000	0.000	0.000
130	A	137	MET	0	-0.051	-0.016	38.960	0.008	0.008	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.852	0.942	44.653	0.057	0.057	0.000	0.000	0.000	0.000
132	A	139	ASN	0	-0.043	-0.033	46.391	0.007	0.007	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.828	-0.882	48.484	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	141	ARG	1	0.830	0.929	47.580	0.025	0.025	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.001	0.001	46.729	0.006	0.006	0.000	0.000	0.000	0.000
136	A	143	SER	0	0.020	0.003	41.450	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.038	-0.012	41.597	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	145	SER	0	0.020	-0.001	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.072	-0.050	38.432	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	SER	0	-0.013	-0.015	37.524	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	148	GLH	0	0.009	-0.023	33.381	0.002	0.002	0.000	0.000	0.000	0.000
142	A	149	GLN	0	-0.026	-0.024	34.693	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	150	GLN	0	0.041	0.018	37.193	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.036	-0.014	38.186	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	VAL	0	-0.010	0.015	34.223	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.672	-0.789	37.506	-0.170	-0.170	0.000	0.000	0.000	0.000
147	A	154	CYS	0	-0.107	-0.040	40.091	0.010	0.010	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.031	-0.031	40.662	0.003	0.003	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.853	0.898	37.289	0.217	0.217	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.033	-0.021	42.907	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	158	TRP	0	-0.021	-0.004	44.835	0.003	0.003	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.007	0.012	43.260	0.000	0.000	0.000	0.000	0.000	0.000
153	A	160	ASN	0	-0.039	-0.012	38.876	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	161	ASN	0	-0.013	-0.030	35.043	0.017	0.017	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.067	0.042	35.709	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.032	0.026	30.796	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	165	GLY	0	0.045	0.036	32.567	0.000	0.000	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.016	-0.011	33.668	0.014	0.014	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.013	-0.001	35.981	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	168	MET	0	0.040	0.022	36.075	0.002	0.002	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.803	-0.900	39.433	-0.131	-0.131	0.000	0.000	0.000	0.000
162	A	170	ASN	0	-0.005	-0.002	41.156	0.014	0.014	0.000	0.000	0.000	0.000
163	A	171	ALA	0	-0.003	-0.002	40.451	0.007	0.007	0.000	0.000	0.000	0.000
164	A	172	TYR	0	0.012	-0.022	40.783	0.010	0.010	0.000	0.000	0.000	0.000
165	A	173	GLN	0	0.014	0.009	45.164	0.012	0.012	0.000	0.000	0.000	0.000
166	A	174	TYR	0	0.019	0.029	44.316	0.004	0.004	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.026	0.000	42.999	0.006	0.006	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.860	0.953	47.331	0.104	0.104	0.000	0.000	0.000	0.000
169	A	177	GLN	0	-0.069	-0.022	50.456	0.003	0.003	0.000	0.000	0.000	0.000
170	A	178	PHE	0	-0.060	-0.032	48.236	0.005	0.005	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.001	0.003	48.290	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	180	LEU	0	0.006	-0.001	41.062	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.766	-0.902	43.318	-0.080	-0.080	0.000	0.000	0.000	0.000
174	A	182	THR	0	0.006	-0.008	41.692	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.748	-0.852	34.930	-0.125	-0.125	0.000	0.000	0.000	0.000
176	A	184	SER	0	-0.020	-0.018	38.547	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.068	-0.010	40.525	0.004	0.004	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.051	-0.043	39.596	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	PRO	0	0.042	0.044	35.870	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.049	-0.045	29.108	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	189	THR	0	-0.005	-0.013	32.171	0.010	0.010	0.000	0.000	0.000	0.000
182	A	190	ALA	0	-0.053	-0.018	27.967	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.008	0.007	29.611	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.780	-0.867	32.298	-0.210	-0.210	0.000	0.000	0.000	0.000
185	A	193	GLY	0	-0.002	-0.005	35.522	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	194	GLN	0	-0.036	-0.016	38.690	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.892	0.918	37.964	0.144	0.144	0.000	0.000	0.000	0.000
188	A	197	TYR	0	-0.004	0.003	45.058	0.007	0.007	0.000	0.000	0.000	0.000
189	A	198	ASN	0	0.052	0.031	46.668	0.005	0.005	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.898	0.937	49.156	0.063	0.063	0.000	0.000	0.000	0.000
191	A	200	GLN	0	-0.003	-0.012	51.758	0.002	0.002	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.010	0.011	46.752	0.004	0.004	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.026	0.006	47.289	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	203	VAL	0	-0.002	-0.004	46.484	0.004	0.004	0.000	0.000	0.000	0.000
195	A	204	ALA	0	0.002	0.007	46.073	0.005	0.005	0.000	0.000	0.000	0.000
196	A	205	LYS	1	0.946	0.977	47.795	0.061	0.061	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.006	0.003	46.036	0.003	0.003	0.000	0.000	0.000	0.000
198	A	207	THR	0	-0.062	-0.036	49.155	0.000	0.000	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.021	0.004	50.528	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	PHE	0	-0.019	-0.012	45.530	0.001	0.001	0.000	0.000	0.000	0.000
201	A	210	TYR	0	0.020	0.022	45.474	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	THR	0	-0.055	-0.024	43.423	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	212	VAL	0	-0.019	-0.013	41.162	0.006	0.006	0.000	0.000	0.000	0.000
204	A	213	HIS	1	0.800	0.870	40.649	0.136	0.136	0.000	0.000	0.000	0.000
205	A	214	SER	0	-0.010	-0.020	41.763	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	215	GLY	0	-0.002	0.001	38.677	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	216	SER	0	-0.042	-0.049	39.060	0.001	0.001	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.736	-0.895	34.982	-0.132	-0.132	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.018	-0.004	39.064	0.007	0.007	0.000	0.000	0.000	0.000
210	A	219	GLU	-1	-0.759	-0.833	42.490	-0.093	-0.093	0.000	0.000	0.000	0.000
211	A	220	LEU	0	0.003	0.009	36.374	0.003	0.003	0.000	0.000	0.000	0.000
212	A	221	LYS	1	0.826	0.919	39.238	0.050	0.050	0.000	0.000	0.000	0.000
213	A	222	ASN	0	-0.019	-0.020	40.891	0.009	0.009	0.000	0.000	0.000	0.000
214	A	223	LEU	0	0.017	0.003	41.828	0.004	0.004	0.000	0.000	0.000	0.000
215	A	224	VAL	0	-0.019	-0.018	37.406	0.004	0.004	0.000	0.000	0.000	0.000
216	A	225	GLY	0	-0.002	0.000	40.681	0.006	0.006	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.016	-0.002	42.670	0.007	0.007	0.000	0.000	0.000	0.000
218	A	227	GLU	-1	-0.826	-0.906	44.436	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.031	0.022	41.729	0.003	0.003	0.000	0.000	0.000	0.000
220	A	229	PRO	0	-0.010	-0.009	36.570	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	230	ALA	0	0.009	0.041	37.573	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.008	0.009	36.029	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	232	VAL	0	-0.032	-0.022	32.494	0.004	0.004	0.000	0.000	0.000	0.000
224	A	233	ALA	0	0.022	0.012	32.591	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	234	VAL	0	-0.008	-0.016	27.739	0.011	0.011	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.763	-0.867	27.425	-0.400	-0.400	0.000	0.000	0.000	0.000
227	A	236	VAL	0	-0.020	-0.002	22.325	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.696	-0.813	21.654	-0.469	-0.469	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.041	0.001	15.574	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.754	-0.851	16.492	-0.775	-0.775	0.000	0.000	0.000	0.000
231	A	240	PHE	0	0.013	-0.001	17.600	0.038	0.038	0.000	0.000	0.000	0.000
232	A	241	MET	0	-0.018	0.002	14.650	0.064	0.064	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.040	-0.019	12.870	-0.093	-0.093	0.000	0.000	0.000	0.000
234	A	243	TYR	0	-0.005	0.005	14.674	0.056	0.056	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.761	0.879	14.595	0.125	0.125	0.000	0.000	0.000	0.000
236	A	245	SER	0	-0.017	-0.019	17.200	0.073	0.073	0.000	0.000	0.000	0.000
237	A	246	GLY	0	0.052	0.030	19.759	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	247	ILE	0	-0.032	-0.003	22.466	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	248	TYR	0	0.048	0.021	20.468	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	249	GLN	0	-0.017	-0.031	23.368	0.027	0.027	0.000	0.000	0.000	0.000
241	A	250	SER	0	0.011	-0.041	23.462	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	251	GLN	0	-0.030	-0.027	24.024	0.049	0.049	0.000	0.000	0.000	0.000
243	A	252	THR	0	-0.047	-0.033	24.194	0.004	0.004	0.000	0.000	0.000	0.000
244	A	253	CYS	0	-0.058	0.003	26.635	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	SER	0	0.017	-0.006	27.970	0.026	0.026	0.000	0.000	0.000	0.000
246	A	255	PRO	0	0.016	0.006	31.676	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	256	LEU	0	-0.017	-0.003	34.347	0.013	0.013	0.000	0.000	0.000	0.000
248	A	257	ARG	1	0.790	0.889	25.917	0.405	0.405	0.000	0.000	0.000	0.000
249	A	258	VAL	0	-0.021	0.002	30.256	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	259	ASN	0	-0.008	-0.008	26.956	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	260	HIS	0	0.043	0.024	26.381	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	261	ALA	0	-0.012	-0.011	29.154	0.019	0.019	0.000	0.000	0.000	0.000
253	A	262	VAL	0	-0.022	0.008	27.593	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	263	LEU	0	0.005	0.024	30.921	0.010	0.010	0.000	0.000	0.000	0.000
255	A	264	ALA	0	0.031	0.023	32.308	0.005	0.005	0.000	0.000	0.000	0.000
256	A	265	VAL	0	0.014	-0.007	32.000	0.009	0.009	0.000	0.000	0.000	0.000
257	A	266	GLY	0	0.044	0.015	34.324	0.014	0.014	0.000	0.000	0.000	0.000
258	A	267	TYR	0	-0.069	-0.036	34.012	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	268	GLY	0	0.039	0.021	33.969	0.013	0.013	0.000	0.000	0.000	0.000
260	A	269	THR	0	0.019	0.004	33.379	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	270	GLN	0	-0.002	0.002	27.502	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	GLY	0	0.011	0.010	31.043	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	272	GLY	0	0.008	0.008	32.127	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.021	-0.004	28.642	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.739	-0.841	31.841	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	275	TYR	0	-0.016	-0.021	29.692	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	276	TRP	0	0.026	0.008	30.980	0.018	0.018	0.000	0.000	0.000	0.000
268	A	277	ILE	0	-0.051	-0.026	29.885	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	278	VAL	0	-0.016	-0.014	28.342	0.002	0.002	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.849	0.933	27.876	0.094	0.094	0.000	0.000	0.000	0.000
271	A	280	ASN	0	0.040	0.022	23.491	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	281	SER	0	-0.010	-0.021	26.744	0.030	0.030	0.000	0.000	0.000	0.000
273	A	282	TRP	0	-0.006	0.000	21.132	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	283	GLY	0	0.086	0.043	21.729	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	284	LEU	0	-0.033	-0.031	22.884	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	285	SER	0	0.002	-0.007	17.510	0.058	0.058	0.000	0.000	0.000	0.000
277	A	286	TRP	0	-0.029	0.009	17.607	0.031	0.031	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.019	0.015	18.491	0.051	0.051	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.741	-0.834	19.988	0.042	0.042	0.000	0.000	0.000	0.000
280	A	289	ARG	1	0.870	0.914	21.784	-0.057	-0.057	0.000	0.000	0.000	0.000
281	A	290	GLY	0	0.042	0.024	22.464	0.000	0.000	0.000	0.000	0.000	0.000
282	A	291	TYR	0	-0.066	-0.037	24.003	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	292	ILE	0	0.007	0.000	22.398	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.781	0.875	24.443	0.020	0.020	0.000	0.000	0.000	0.000
285	A	294	MET	0	0.003	0.015	25.399	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	295	VAL	0	-0.015	-0.006	27.630	0.019	0.019	0.000	0.000	0.000	0.000
287	A	296	ARG	1	0.711	0.836	29.697	0.058	0.058	0.000	0.000	0.000	0.000
288	A	297	ASN	0	-0.062	-0.045	33.459	0.004	0.004	0.000	0.000	0.000	0.000
289	A	298	ARG	1	0.893	0.938	28.653	0.160	0.160	0.000	0.000	0.000	0.000
290	A	299	GLY	0	0.002	0.014	33.162	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.008	-0.012	34.734	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	301	MET	0	0.025	0.041	28.266	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	302	CYS	0	-0.026	-0.031	26.432	0.004	0.004	0.000	0.000	0.000	0.000
294	A	303	GLY	0	0.075	0.028	29.624	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.035	0.010	30.909	0.008	0.008	0.000	0.000	0.000	0.000
296	A	305	ALA	0	0.027	0.005	33.526	0.011	0.011	0.000	0.000	0.000	0.000
297	A	306	SER	0	-0.048	-0.041	36.226	0.012	0.012	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.036	-0.018	36.063	0.003	0.003	0.000	0.000	0.000	0.000
299	A	308	ALA	0	0.017	0.024	37.337	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	309	SER	0	-0.007	0.002	38.674	0.006	0.006	0.000	0.000	0.000	0.000
301	A	310	LEU	0	0.020	0.011	40.248	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	PRO	0	-0.024	0.007	42.377	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	MET	0	0.007	0.007	45.428	0.007	0.007	0.000	0.000	0.000	0.000
304	A	313	VAL	0	0.015	-0.009	45.278	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	314	ALA	0	-0.007	0.002	48.750	0.006	0.006	0.000	0.000	0.000	0.000
306	A	315	ARG	1	0.871	0.891	50.332	0.033	0.033	0.000	0.000	0.000	0.000
307	A	316	PHE	0	-0.090	-0.027	50.399	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	317	PRO	0	-0.017	0.001	52.343	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASN)