FMO DATABASE

FMODB ID: JQL79

Calculation Name: 3AGF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AGF

Chain ID: A

ChEMBL ID:

UniProt ID: O31465

Base Structure: X-ray

Registration Date: 2023-09-21

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4550170.587849
FMO2-HF: Nuclear repulsion	4431134.302827
FMO2-HF: Total energy	-119036.285022
FMO2-MP2: Total energy	-119378.367994

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:13:ASN)

Summations of interaction energy for fragment #1(A:13: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.
-7.592	-3.196	0.281	-1.885	-2.792	-0.007

Interaction energy analysis for fragmet #1(A:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.004

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	15	ALA	0	0.027	0.010	3.813	-2.491	-0.809	-0.005	-0.714	-0.962	0.002
4	A	16	LEU	0	-0.015	0.003	2.945	-1.575	-0.653	0.131	-0.253	-0.801	-0.001
5	A	17	GLN	0	0.082	0.037	2.993	-2.708	-1.033	0.156	-0.912	-0.919	-0.008
6	A	18	LEU	0	0.009	0.008	5.894	0.460	0.460	0.000	0.000	0.000	0.000
7	A	19	HIS	0	-0.047	-0.040	8.060	0.028	0.028	0.000	0.000	0.000	0.000
8	A	20	ASP	-1	-0.905	-0.946	6.912	-1.613	-1.613	0.000	0.000	0.000	0.000
9	A	21	TRP	0	-0.023	-0.025	7.056	0.234	0.234	0.000	0.000	0.000	0.000
10	A	22	VAL	0	-0.014	-0.004	11.857	0.089	0.089	0.000	0.000	0.000	0.000
11	A	23	GLU	-1	-0.783	-0.877	13.427	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	24	TYR	0	-0.060	-0.008	14.148	0.000	0.000	0.000	0.000	0.000	0.000
13	A	25	TYR	0	-0.021	-0.055	13.621	0.057	0.057	0.000	0.000	0.000	0.000
14	A	26	ARG	1	0.712	0.827	17.422	0.018	0.018	0.000	0.000	0.000	0.000
15	A	27	PRO	0	-0.015	-0.016	19.334	0.032	0.032	0.000	0.000	0.000	0.000
16	A	28	PHE	0	-0.026	-0.011	19.620	0.021	0.021	0.000	0.000	0.000	0.000
17	A	29	ALA	0	0.026	0.012	23.350	0.013	0.013	0.000	0.000	0.000	0.000
18	A	30	ALA	0	-0.042	-0.014	25.059	0.016	0.016	0.000	0.000	0.000	0.000
19	A	31	ASN	0	-0.094	-0.044	25.786	0.001	0.001	0.000	0.000	0.000	0.000
20	A	32	GLY	0	0.029	0.014	28.154	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	33	GLN	0	-0.114	-0.078	29.062	0.013	0.013	0.000	0.000	0.000	0.000
22	A	46	ASP	-1	-0.839	-0.887	27.563	0.013	0.013	0.000	0.000	0.000	0.000
23	A	47	SER	0	-0.006	-0.021	24.288	0.001	0.001	0.000	0.000	0.000	0.000
24	A	48	GLN	0	0.021	0.028	22.332	0.017	0.017	0.000	0.000	0.000	0.000
25	A	49	LEU	0	-0.023	-0.022	16.979	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	50	GLY	0	0.006	0.018	16.570	0.010	0.010	0.000	0.000	0.000	0.000
27	A	51	ILE	0	-0.027	-0.017	12.317	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	52	CYS	0	-0.048	-0.009	13.969	0.152	0.152	0.000	0.000	0.000	0.000
29	A	53	VAL	0	0.011	0.000	11.068	-0.132	-0.132	0.000	0.000	0.000	0.000
30	A	54	LEU	0	0.032	0.017	12.411	0.216	0.216	0.000	0.000	0.000	0.000
31	A	55	GLU	-1	-0.806	-0.904	9.939	2.094	2.094	0.000	0.000	0.000	0.000
32	A	56	PRO	0	-0.055	-0.050	14.136	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.809	-0.875	13.000	1.622	1.622	0.000	0.000	0.000	0.000
34	A	58	GLY	0	-0.004	0.007	15.758	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	59	THR	0	-0.067	-0.052	8.909	0.121	0.121	0.000	0.000	0.000	0.000
36	A	60	MET	0	-0.030	-0.014	11.551	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	61	ILE	0	-0.041	-0.012	6.847	0.262	0.262	0.000	0.000	0.000	0.000
38	A	62	HIS	1	0.896	0.933	10.279	-1.263	-1.263	0.000	0.000	0.000	0.000
39	A	63	ALA	0	0.014	0.025	10.780	0.104	0.104	0.000	0.000	0.000	0.000
40	A	64	GLY	0	0.060	0.029	12.893	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	65	ASP	-1	-0.784	-0.894	16.012	0.204	0.204	0.000	0.000	0.000	0.000
42	A	66	TRP	0	-0.037	-0.021	15.866	0.019	0.019	0.000	0.000	0.000	0.000
43	A	67	ASN	0	0.001	0.003	18.271	0.019	0.019	0.000	0.000	0.000	0.000
44	A	68	VAL	0	-0.013	0.008	21.174	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	69	SER	0	-0.070	-0.055	23.953	0.019	0.019	0.000	0.000	0.000	0.000
46	A	70	PHE	0	0.005	-0.007	22.645	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	71	THR	0	0.018	-0.002	27.979	0.014	0.014	0.000	0.000	0.000	0.000
48	A	72	MET	0	0.006	0.015	27.338	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	73	GLN	0	-0.001	0.002	29.532	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	74	SER	0	0.018	-0.001	30.582	0.006	0.006	0.000	0.000	0.000	0.000
51	A	75	ILE	0	0.007	0.010	24.811	0.001	0.001	0.000	0.000	0.000	0.000
52	A	76	SER	0	0.005	0.001	28.786	0.008	0.008	0.000	0.000	0.000	0.000
53	A	77	LYS	1	0.783	0.883	31.623	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	78	VAL	0	0.001	0.009	27.758	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	79	ILE	0	0.036	0.005	28.075	0.001	0.001	0.000	0.000	0.000	0.000
56	A	80	SER	0	0.065	0.029	31.971	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	81	PHE	0	0.043	0.009	33.173	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	82	ILE	0	-0.005	-0.002	30.355	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	83	ALA	0	0.031	0.014	34.161	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	84	ALA	0	0.029	0.012	36.744	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	85	CYS	0	-0.065	-0.035	36.569	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	86	MET	0	-0.054	-0.033	34.594	0.001	0.001	0.000	0.000	0.000	0.000
63	A	87	SER	0	-0.040	-0.007	38.475	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	88	ARG	1	0.835	0.932	41.791	-0.107	-0.107	0.000	0.000	0.000	0.000
65	A	89	GLY	0	0.021	0.024	41.333	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	90	ILE	0	0.017	-0.015	36.404	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	91	PRO	0	-0.009	-0.015	40.443	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	92	TYR	0	0.017	-0.001	43.853	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	93	VAL	0	0.019	0.001	39.061	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	94	LEU	0	0.010	0.002	38.903	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	95	ASP	-1	-0.896	-0.937	42.536	0.067	0.067	0.000	0.000	0.000	0.000
72	A	96	ARG	1	0.735	0.862	44.585	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	97	VAL	0	-0.030	-0.022	39.475	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	98	ASP	-1	-0.847	-0.898	40.485	0.062	0.062	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.015	-0.038	35.368	0.009	0.009	0.000	0.000	0.000	0.000
76	A	100	GLU	-1	-0.869	-0.928	35.183	0.039	0.039	0.000	0.000	0.000	0.000
77	A	101	PRO	0	0.004	-0.006	33.144	0.001	0.001	0.000	0.000	0.000	0.000
78	A	102	THR	0	-0.015	0.005	35.484	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	103	GLY	0	-0.019	0.007	35.954	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	104	ASP	-1	-0.808	-0.900	36.754	0.004	0.004	0.000	0.000	0.000	0.000
81	A	105	ALA	0	0.040	0.015	35.492	0.002	0.002	0.000	0.000	0.000	0.000
82	A	106	PHE	0	0.022	0.009	33.590	0.005	0.005	0.000	0.000	0.000	0.000
83	A	107	ASN	0	0.040	0.029	35.621	0.004	0.004	0.000	0.000	0.000	0.000
84	A	108	SER	0	-0.073	-0.050	39.185	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	109	ILE	0	0.069	0.025	41.554	0.005	0.005	0.000	0.000	0.000	0.000
86	A	110	ILE	0	0.016	0.015	44.120	0.001	0.001	0.000	0.000	0.000	0.000
87	A	111	ARG	1	0.853	0.924	40.958	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	112	LEU	0	0.006	0.016	44.613	0.001	0.001	0.000	0.000	0.000	0.000
89	A	113	GLU	-1	-0.877	-0.900	47.877	0.017	0.017	0.000	0.000	0.000	0.000
90	A	114	ILE	0	0.007	-0.017	47.501	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	115	ASN	0	-0.047	-0.021	45.746	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	116	LYS	1	0.910	0.964	48.752	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	117	PRO	0	-0.001	-0.021	50.668	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	118	GLY	0	0.013	0.021	48.724	0.000	0.000	0.000	0.000	0.000	0.000
95	A	119	LYS	1	0.787	0.908	43.559	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	120	PRO	0	-0.010	0.000	41.420	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	121	PHE	0	0.020	-0.010	39.287	0.003	0.003	0.000	0.000	0.000	0.000
98	A	122	ASN	0	0.020	0.010	35.389	0.008	0.008	0.000	0.000	0.000	0.000
99	A	123	PRO	0	0.025	0.013	34.650	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	124	MET	0	-0.016	0.009	31.136	0.011	0.011	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.005	0.005	33.759	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	126	ASN	0	-0.007	-0.026	36.262	0.009	0.009	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.030	0.022	38.440	0.004	0.004	0.000	0.000	0.000	0.000
104	A	128	GLY	0	0.097	0.026	39.520	0.002	0.002	0.000	0.000	0.000	0.000
105	A	129	ALA	0	-0.023	-0.002	36.617	0.006	0.006	0.000	0.000	0.000	0.000
106	A	130	LEU	0	-0.021	-0.002	38.493	0.005	0.005	0.000	0.000	0.000	0.000
107	A	131	THR	0	0.022	-0.007	42.005	0.001	0.001	0.000	0.000	0.000	0.000
108	A	132	ILE	0	-0.035	-0.006	37.366	0.002	0.002	0.000	0.000	0.000	0.000
109	A	133	ALA	0	0.003	-0.006	40.381	0.004	0.004	0.000	0.000	0.000	0.000
110	A	134	SER	0	-0.006	-0.021	41.591	0.000	0.000	0.000	0.000	0.000	0.000
111	A	135	ILE	0	0.008	0.005	41.823	0.000	0.000	0.000	0.000	0.000	0.000
112	A	136	LEU	0	-0.022	0.006	38.934	0.004	0.004	0.000	0.000	0.000	0.000
113	A	137	PRO	0	-0.023	-0.005	42.180	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	138	GLY	0	0.027	0.007	45.243	0.004	0.004	0.000	0.000	0.000	0.000
115	A	139	GLU	-1	-0.963	-1.000	48.028	0.085	0.085	0.000	0.000	0.000	0.000
116	A	140	SER	0	-0.036	-0.046	49.050	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	141	ALA	0	0.059	0.008	45.510	0.005	0.005	0.000	0.000	0.000	0.000
118	A	142	TYR	0	-0.044	-0.020	43.796	0.004	0.004	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.815	-0.867	44.105	0.107	0.107	0.000	0.000	0.000	0.000
120	A	144	LYS	1	0.842	0.943	43.157	-0.089	-0.089	0.000	0.000	0.000	0.000
121	A	145	LEU	0	-0.033	-0.017	39.365	0.009	0.009	0.000	0.000	0.000	0.000
122	A	146	GLU	-1	-0.829	-0.872	39.371	0.173	0.173	0.000	0.000	0.000	0.000
123	A	147	PHE	0	0.018	0.012	39.040	0.012	0.012	0.000	0.000	0.000	0.000
124	A	148	LEU	0	0.014	0.021	34.823	0.012	0.012	0.000	0.000	0.000	0.000
125	A	149	TYR	0	0.000	-0.026	35.247	0.014	0.014	0.000	0.000	0.000	0.000
126	A	150	SER	0	-0.027	-0.013	34.794	0.016	0.016	0.000	0.000	0.000	0.000
127	A	151	VAL	0	0.018	0.003	32.962	0.015	0.015	0.000	0.000	0.000	0.000
128	A	152	MET	0	0.000	0.006	29.724	0.027	0.027	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.897	-0.950	30.067	0.259	0.259	0.000	0.000	0.000	0.000
130	A	154	THR	0	-0.068	-0.039	30.640	0.026	0.026	0.000	0.000	0.000	0.000
131	A	155	LEU	0	0.003	-0.002	26.701	0.028	0.028	0.000	0.000	0.000	0.000
132	A	156	ILE	0	0.014	-0.013	25.092	0.040	0.040	0.000	0.000	0.000	0.000
133	A	157	GLY	0	-0.025	-0.001	26.768	0.015	0.015	0.000	0.000	0.000	0.000
134	A	158	LYS	1	0.848	0.907	25.677	-0.385	-0.385	0.000	0.000	0.000	0.000
135	A	159	ARG	1	0.866	0.913	31.224	-0.191	-0.191	0.000	0.000	0.000	0.000
136	A	160	PRO	0	-0.007	-0.003	31.923	0.006	0.006	0.000	0.000	0.000	0.000
137	A	161	ARG	1	0.863	0.922	32.199	-0.201	-0.201	0.000	0.000	0.000	0.000
138	A	162	ILE	0	0.015	0.001	33.612	0.002	0.002	0.000	0.000	0.000	0.000
139	A	163	HIS	0	0.030	0.023	33.411	0.000	0.000	0.000	0.000	0.000	0.000
140	A	164	GLU	-1	-0.829	-0.922	35.933	0.101	0.101	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.946	-0.971	37.351	0.093	0.093	0.000	0.000	0.000	0.000
142	A	166	VAL	0	0.028	0.016	34.629	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	167	PHE	0	0.017	0.007	38.013	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	168	ARG	1	0.794	0.885	40.150	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	169	SER	0	0.034	0.016	40.134	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	170	GLU	-1	-0.889	-0.931	37.457	0.071	0.071	0.000	0.000	0.000	0.000
147	A	171	TRP	0	-0.026	-0.017	41.382	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	172	GLU	-1	-0.814	-0.884	44.653	0.057	0.057	0.000	0.000	0.000	0.000
149	A	173	THR	0	-0.060	-0.048	43.022	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.017	0.034	42.633	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	175	HIS	0	0.008	-0.011	43.778	0.001	0.001	0.000	0.000	0.000	0.000
152	A	176	ARG	1	0.873	0.928	41.496	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	177	ASN	0	0.031	0.007	39.934	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	178	ARG	1	0.878	0.910	43.450	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	179	ALA	0	-0.016	0.001	46.887	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.038	-0.020	41.741	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	181	ALA	0	0.024	0.017	45.833	0.000	0.000	0.000	0.000	0.000	0.000
158	A	182	TYR	0	-0.016	-0.052	47.178	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	TYR	0	-0.023	-0.040	48.870	0.000	0.000	0.000	0.000	0.000	0.000
160	A	184	LEU	0	-0.020	-0.011	44.225	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	185	LYS	1	0.829	0.916	48.875	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	186	GLU	-1	-0.962	-0.967	51.832	0.030	0.030	0.000	0.000	0.000	0.000
163	A	187	THR	0	-0.026	-0.027	49.726	0.001	0.001	0.000	0.000	0.000	0.000
164	A	188	ASN	0	-0.097	-0.043	52.167	0.003	0.003	0.000	0.000	0.000	0.000
165	A	189	PHE	0	0.040	0.017	46.766	0.002	0.002	0.000	0.000	0.000	0.000
166	A	190	LEU	0	-0.036	0.005	45.775	0.004	0.004	0.000	0.000	0.000	0.000
167	A	191	GLU	-1	-0.801	-0.874	47.690	0.071	0.071	0.000	0.000	0.000	0.000
168	A	192	ALA	0	-0.005	0.017	48.081	0.002	0.002	0.000	0.000	0.000	0.000
169	A	193	GLU	-1	-0.903	-0.949	50.069	0.057	0.057	0.000	0.000	0.000	0.000
170	A	194	VAL	0	-0.012	0.006	48.926	0.004	0.004	0.000	0.000	0.000	0.000
171	A	195	GLU	-1	-0.754	-0.854	48.167	0.061	0.061	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.803	-0.899	47.930	0.087	0.087	0.000	0.000	0.000	0.000
173	A	197	THR	0	-0.006	-0.027	44.275	0.007	0.007	0.000	0.000	0.000	0.000
174	A	198	LEU	0	-0.045	-0.030	43.702	0.004	0.004	0.000	0.000	0.000	0.000
175	A	199	GLU	-1	-0.895	-0.939	43.152	0.100	0.100	0.000	0.000	0.000	0.000
176	A	200	VAL	0	-0.005	0.007	40.798	0.007	0.007	0.000	0.000	0.000	0.000
177	A	201	TYR	0	0.028	-0.003	37.044	0.009	0.009	0.000	0.000	0.000	0.000
178	A	202	LEU	0	0.003	-0.004	38.272	0.005	0.005	0.000	0.000	0.000	0.000
179	A	203	LYS	1	0.848	0.927	38.157	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	204	GLN	0	-0.035	-0.026	34.726	0.006	0.006	0.000	0.000	0.000	0.000
181	A	205	CYS	0	-0.098	-0.038	34.024	0.009	0.009	0.000	0.000	0.000	0.000
182	A	206	ALA	0	0.035	0.012	33.279	0.008	0.008	0.000	0.000	0.000	0.000
183	A	207	MET	0	-0.028	0.010	32.082	0.009	0.009	0.000	0.000	0.000	0.000
184	A	208	GLU	-1	-0.774	-0.845	30.019	0.187	0.187	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.086	-0.046	25.461	0.020	0.020	0.000	0.000	0.000	0.000
186	A	210	THR	0	0.017	0.014	22.004	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	211	THR	0	-0.044	-0.059	18.288	0.023	0.023	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.840	-0.956	17.924	0.767	0.767	0.000	0.000	0.000	0.000
189	A	213	ASP	-1	-0.784	-0.841	19.417	0.412	0.412	0.000	0.000	0.000	0.000
190	A	214	ILE	0	0.004	-0.005	21.024	0.007	0.007	0.000	0.000	0.000	0.000
191	A	215	ALA	0	0.026	0.024	16.811	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	216	LEU	0	0.009	0.012	18.897	0.035	0.035	0.000	0.000	0.000	0.000
193	A	217	ILE	0	-0.017	-0.012	20.688	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	218	GLY	0	0.020	0.006	20.448	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	219	LEU	0	-0.002	0.001	16.888	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	220	ILE	0	-0.014	0.002	19.677	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	221	LEU	0	0.017	0.013	23.263	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	222	ALA	0	0.015	0.008	19.661	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	223	HIS	1	0.821	0.910	17.978	-0.666	-0.666	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.805	-0.883	22.847	0.274	0.274	0.000	0.000	0.000	0.000
201	A	225	GLY	0	0.036	0.008	25.987	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	226	TYR	0	-0.073	-0.031	24.232	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	227	HIS	0	0.028	-0.007	23.532	0.057	0.057	0.000	0.000	0.000	0.000
204	A	228	PRO	0	-0.049	-0.026	20.070	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	229	ILE	0	0.010	0.008	18.270	0.022	0.022	0.000	0.000	0.000	0.000
206	A	230	ARG	1	0.722	0.825	22.161	-0.374	-0.374	0.000	0.000	0.000	0.000
207	A	231	HIS	0	-0.005	0.014	22.572	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	232	GLU	-1	-0.757	-0.838	26.819	0.283	0.283	0.000	0.000	0.000	0.000
209	A	233	GLN	0	-0.094	-0.050	28.474	0.023	0.023	0.000	0.000	0.000	0.000
210	A	234	VAL	0	-0.008	0.001	27.869	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	235	ILE	0	0.020	0.017	29.629	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	236	PRO	0	-0.004	0.000	31.089	0.012	0.012	0.000	0.000	0.000	0.000
213	A	237	LYS	1	0.933	0.964	29.890	-0.209	-0.209	0.000	0.000	0.000	0.000
214	A	238	ASP	-1	-0.847	-0.921	30.571	0.183	0.183	0.000	0.000	0.000	0.000
215	A	239	VAL	0	0.041	0.017	32.901	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	240	ALA	0	0.031	0.016	28.004	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	241	LYS	1	0.793	0.877	27.192	-0.244	-0.244	0.000	0.000	0.000	0.000
218	A	242	LEU	0	0.013	0.015	29.531	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	243	ALA	0	0.033	0.014	29.665	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	244	LYS	1	0.800	0.884	24.124	-0.311	-0.311	0.000	0.000	0.000	0.000
221	A	245	ALA	0	-0.001	0.005	26.863	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.018	0.015	29.291	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	247	MET	0	-0.048	-0.024	23.351	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	248	LEU	0	-0.028	-0.004	23.864	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	249	THR	0	0.012	0.008	26.522	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	250	CYS	0	-0.046	-0.023	30.013	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	251	GLY	0	0.015	0.025	27.483	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	252	MET	0	-0.001	0.021	22.943	0.016	0.016	0.000	0.000	0.000	0.000
229	A	253	TYR	0	0.072	0.030	27.699	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	254	ASN	0	-0.031	0.003	30.812	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	255	ALA	0	0.006	-0.004	27.179	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	256	SER	0	-0.016	-0.006	26.619	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	257	GLY	0	0.042	0.020	26.289	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	258	LYS	1	0.870	0.947	25.866	0.043	0.043	0.000	0.000	0.000	0.000
235	A	259	TYR	0	0.041	0.009	20.794	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	260	ALA	0	0.009	0.001	21.791	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	261	ALA	0	0.007	-0.002	22.745	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	262	PHE	0	-0.059	-0.041	20.675	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	263	VAL	0	-0.005	-0.009	16.985	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	264	GLY	0	0.020	0.023	17.673	0.019	0.019	0.000	0.000	0.000	0.000
241	A	265	VAL	0	-0.002	-0.001	16.193	0.039	0.039	0.000	0.000	0.000	0.000
242	A	266	PRO	0	-0.032	-0.010	19.660	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	267	ALA	0	0.026	0.004	20.973	0.037	0.037	0.000	0.000	0.000	0.000
244	A	268	LYS	1	0.781	0.876	22.714	-0.131	-0.131	0.000	0.000	0.000	0.000
245	A	269	SER	0	0.039	0.022	24.591	0.023	0.023	0.000	0.000	0.000	0.000
246	A	270	GLY	0	0.002	-0.004	26.174	0.007	0.007	0.000	0.000	0.000	0.000
247	A	271	VAL	0	-0.013	-0.013	27.862	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	272	SER	0	0.011	0.000	28.803	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.047	0.030	26.007	0.000	0.000	0.000	0.000	0.000	0.000
250	A	274	GLY	0	-0.005	0.017	23.619	0.007	0.007	0.000	0.000	0.000	0.000
251	A	275	ILE	0	-0.041	-0.044	20.635	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	276	MET	0	0.003	0.024	20.638	0.038	0.038	0.000	0.000	0.000	0.000
253	A	277	ALA	0	-0.008	-0.014	17.924	-0.050	-0.050	0.000	0.000	0.000	0.000
254	A	278	LEU	0	-0.020	-0.005	18.225	0.069	0.069	0.000	0.000	0.000	0.000
255	A	279	VAL	0	-0.009	-0.006	15.290	-0.057	-0.057	0.000	0.000	0.000	0.000
256	A	280	PRO	0	0.016	0.003	17.523	0.088	0.088	0.000	0.000	0.000	0.000
257	A	281	PRO	0	0.001	-0.009	16.891	0.030	0.030	0.000	0.000	0.000	0.000
258	A	282	SER	0	-0.035	-0.009	15.817	-0.108	-0.108	0.000	0.000	0.000	0.000
259	A	283	ALA	0	-0.026	-0.019	16.175	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	284	ARG	1	0.914	0.975	10.169	-0.984	-0.984	0.000	0.000	0.000	0.000
261	A	285	ARG	1	0.828	0.895	12.934	0.019	0.019	0.000	0.000	0.000	0.000
262	A	286	GLU	-1	-0.752	-0.844	11.719	0.343	0.343	0.000	0.000	0.000	0.000
263	A	287	GLN	0	-0.072	-0.024	6.138	-0.429	-0.429	0.000	0.000	0.000	0.000
264	A	288	PRO	0	-0.005	0.006	6.406	0.932	0.932	0.000	0.000	0.000	0.000
265	A	289	PHE	0	0.049	0.010	7.507	-0.508	-0.508	0.000	0.000	0.000	0.000
266	A	290	GLN	0	-0.019	0.000	10.050	-0.393	-0.393	0.000	0.000	0.000	0.000
267	A	291	SER	0	0.012	-0.011	12.388	-0.283	-0.283	0.000	0.000	0.000	0.000
268	A	292	GLY	0	0.002	0.014	14.155	-0.151	-0.151	0.000	0.000	0.000	0.000
269	A	293	CYS	0	-0.091	-0.053	12.287	0.066	0.066	0.000	0.000	0.000	0.000
270	A	294	GLY	0	0.007	0.019	15.363	-0.151	-0.151	0.000	0.000	0.000	0.000
271	A	295	ILE	0	-0.008	-0.017	13.876	0.124	0.124	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.011	0.014	16.533	-0.071	-0.071	0.000	0.000	0.000	0.000
273	A	297	ILE	0	-0.019	-0.010	15.481	0.043	0.043	0.000	0.000	0.000	0.000
274	A	298	TYR	0	-0.019	-0.026	18.743	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	299	GLY	0	0.063	0.019	20.516	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	300	PRO	0	-0.036	0.003	22.754	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	301	ALA	0	0.057	0.052	25.622	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	302	ILE	0	-0.031	-0.007	25.938	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	303	ASP	-1	-0.737	-0.874	26.833	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	304	GLU	-1	-0.886	-0.925	28.805	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	305	TYR	0	-0.128	-0.106	28.718	0.001	0.001	0.000	0.000	0.000	0.000
282	A	306	GLY	0	-0.016	0.001	30.336	0.011	0.011	0.000	0.000	0.000	0.000
283	A	307	ASN	0	-0.062	-0.058	25.010	0.037	0.037	0.000	0.000	0.000	0.000
284	A	308	SER	0	0.004	0.000	22.459	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	309	LEU	0	0.031	0.017	22.849	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	310	THR	0	0.041	0.012	20.066	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	311	GLY	0	0.048	0.011	18.532	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	312	GLY	0	0.017	0.007	18.088	0.004	0.004	0.000	0.000	0.000	0.000
289	A	313	MET	0	-0.073	-0.031	18.303	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	314	LEU	0	0.022	0.020	12.357	-0.071	-0.071	0.000	0.000	0.000	0.000
291	A	315	LEU	0	0.012	-0.013	13.621	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	316	LYS	1	0.904	0.968	14.759	0.291	0.291	0.000	0.000	0.000	0.000
293	A	317	HIS	0	-0.011	0.010	10.086	0.187	0.187	0.000	0.000	0.000	0.000
294	A	318	MET	0	-0.028	-0.002	9.928	-0.106	-0.106	0.000	0.000	0.000	0.000
295	A	319	ALA	0	-0.031	-0.017	10.730	0.002	0.002	0.000	0.000	0.000	0.000
296	A	320	GLN	0	-0.047	-0.031	13.323	0.045	0.045	0.000	0.000	0.000	0.000
297	A	321	GLU	-1	-0.829	-0.902	6.848	-2.680	-2.680	0.000	0.000	0.000	0.000
298	A	322	TRP	0	-0.074	-0.059	4.503	0.510	0.627	-0.001	-0.006	-0.110	0.000
299	A	323	GLU	-1	-0.908	-0.952	9.048	-0.122	-0.122	0.000	0.000	0.000	0.000
300	A	324	LEU	0	-0.072	-0.042	10.760	0.167	0.167	0.000	0.000	0.000	0.000
301	A	325	SER	0	-0.024	-0.012	14.101	0.064	0.064	0.000	0.000	0.000	0.000
302	A	326	ILE	0	-0.008	-0.012	17.752	0.028	0.028	0.000	0.000	0.000	0.000
303	A	327	PHE	0	-0.040	0.011	20.411	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASN)