FMO DATABASE

FMODB ID: 8954Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4548766.175193
FMO2-HF: Nuclear repulsion	4429732.858767
FMO2-HF: Total energy	-119033.316425
FMO2-MP2: Total energy	-119375.711805

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.
-10.646	-5.404	0.83	-2.274	-3.797	-0.002

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 : 0.016 / q_NPA : 0.009

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	0.049	0.018	3.757	-2.513	-0.831	0.010	-0.655	-1.036	0.003
4	A	16	LEU	0	0.019	-0.001	2.553	-2.968	-1.929	0.548	-0.432	-1.155	-0.001
5	A	17	GLN	0	0.080	0.033	3.115	-4.523	-2.252	0.274	-1.178	-1.367	-0.004
6	A	18	LEU	0	-0.027	-0.005	5.351	0.379	0.465	-0.001	-0.003	-0.082	0.000
7	A	19	HIS	0	-0.060	-0.053	7.725	0.039	0.039	0.000	0.000	0.000	0.000
8	A	20	ASP	-1	-0.885	-0.928	7.038	-1.493	-1.493	0.000	0.000	0.000	0.000
9	A	21	TRP	0	0.016	-0.013	6.962	0.170	0.170	0.000	0.000	0.000	0.000
10	A	22	VAL	0	-0.017	-0.005	11.554	0.119	0.119	0.000	0.000	0.000	0.000
11	A	23	GLU	-1	-0.854	-0.944	12.970	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	24	TYR	0	-0.072	-0.017	13.834	0.009	0.009	0.000	0.000	0.000	0.000
13	A	25	TYR	0	-0.044	-0.059	13.867	0.074	0.074	0.000	0.000	0.000	0.000
14	A	26	ARG	1	0.807	0.932	16.720	0.080	0.080	0.000	0.000	0.000	0.000
15	A	27	PRO	0	-0.003	-0.022	19.048	0.037	0.037	0.000	0.000	0.000	0.000
16	A	28	PHE	0	-0.015	-0.002	19.742	0.023	0.023	0.000	0.000	0.000	0.000
17	A	29	ALA	0	-0.003	0.004	23.362	0.010	0.010	0.000	0.000	0.000	0.000
18	A	30	ALA	0	-0.032	-0.005	24.929	0.023	0.023	0.000	0.000	0.000	0.000
19	A	31	ASN	0	-0.033	-0.018	26.530	0.023	0.023	0.000	0.000	0.000	0.000
20	A	32	GLY	0	0.018	0.006	28.115	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	33	GLN	0	-0.015	0.009	29.007	0.017	0.017	0.000	0.000	0.000	0.000
22	A	46	ASP	-1	-0.885	-0.950	27.094	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	47	SER	0	-0.048	-0.042	23.700	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	48	GLN	0	-0.011	-0.006	21.794	0.019	0.019	0.000	0.000	0.000	0.000
25	A	49	LEU	0	-0.011	-0.018	16.699	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	50	GLY	0	-0.024	0.024	16.490	0.039	0.039	0.000	0.000	0.000	0.000
27	A	51	ILE	0	-0.005	-0.012	11.522	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	52	CYS	0	-0.002	-0.002	13.396	0.187	0.187	0.000	0.000	0.000	0.000
29	A	53	VAL	0	-0.035	-0.003	10.198	-0.176	-0.176	0.000	0.000	0.000	0.000
30	A	54	LEU	0	0.021	0.011	12.422	0.253	0.253	0.000	0.000	0.000	0.000
31	A	55	GLU	-1	-0.883	-0.950	9.593	1.876	1.876	0.000	0.000	0.000	0.000
32	A	56	PRO	0	-0.081	-0.062	14.230	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.832	-0.872	12.961	1.593	1.593	0.000	0.000	0.000	0.000
34	A	58	GLY	0	0.005	0.002	15.864	0.010	0.010	0.000	0.000	0.000	0.000
35	A	59	THR	0	-0.053	-0.043	9.004	0.144	0.144	0.000	0.000	0.000	0.000
36	A	60	MET	0	-0.002	-0.008	11.950	-0.238	-0.238	0.000	0.000	0.000	0.000
37	A	61	ILE	0	-0.046	-0.011	6.959	0.333	0.333	0.000	0.000	0.000	0.000
38	A	62	HIS	1	0.921	0.949	10.198	-1.450	-1.450	0.000	0.000	0.000	0.000
39	A	63	ALA	0	-0.016	0.012	10.554	0.191	0.191	0.000	0.000	0.000	0.000
40	A	64	GLY	0	0.046	0.020	12.613	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	65	ASP	-1	-0.829	-0.936	15.820	0.204	0.204	0.000	0.000	0.000	0.000
42	A	66	TRP	0	-0.018	-0.029	15.911	0.005	0.005	0.000	0.000	0.000	0.000
43	A	67	ASN	0	0.011	0.020	18.049	0.014	0.014	0.000	0.000	0.000	0.000
44	A	68	VAL	0	0.007	0.012	20.817	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	69	SER	0	-0.083	-0.036	23.589	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	70	PHE	0	0.023	0.005	22.339	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	71	THR	0	0.033	0.015	27.646	0.014	0.014	0.000	0.000	0.000	0.000
48	A	72	MET	0	0.026	0.030	26.840	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	73	GLN	0	0.031	0.034	28.757	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	74	SER	0	-0.032	-0.032	30.133	0.001	0.001	0.000	0.000	0.000	0.000
51	A	75	ILE	0	0.030	0.020	24.220	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	76	SER	0	-0.013	0.004	28.199	0.007	0.007	0.000	0.000	0.000	0.000
53	A	77	LYS	1	0.848	0.940	30.966	0.002	0.002	0.000	0.000	0.000	0.000
54	A	78	VAL	0	0.013	0.005	26.992	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	79	ILE	0	0.041	0.010	27.701	0.004	0.004	0.000	0.000	0.000	0.000
56	A	80	SER	0	0.086	0.039	31.305	0.003	0.003	0.000	0.000	0.000	0.000
57	A	81	PHE	0	-0.011	-0.006	32.162	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	82	ILE	0	0.015	0.006	29.704	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	83	ALA	0	0.029	0.010	33.512	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	84	ALA	0	0.028	0.005	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	85	CYS	0	-0.049	-0.025	35.654	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	86	MET	0	-0.071	-0.032	34.680	0.001	0.001	0.000	0.000	0.000	0.000
63	A	87	SER	0	-0.061	-0.007	37.942	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	88	ARG	1	0.859	0.924	41.275	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	89	GLY	0	0.032	0.027	40.495	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	90	ILE	0	0.028	-0.017	35.751	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	91	PRO	0	-0.014	-0.006	39.637	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	92	TYR	0	0.089	0.038	43.036	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	93	VAL	0	-0.009	-0.009	38.387	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	94	LEU	0	0.011	-0.002	38.180	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	95	ASP	-1	-0.955	-0.963	41.755	0.011	0.011	0.000	0.000	0.000	0.000
72	A	96	ARG	1	0.814	0.913	43.727	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	97	VAL	0	-0.069	-0.036	38.941	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	98	ASP	-1	-0.857	-0.889	39.911	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.027	-0.071	34.953	0.006	0.006	0.000	0.000	0.000	0.000
76	A	100	GLU	-1	-0.863	-0.933	35.187	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	101	PRO	0	-0.007	-0.018	32.884	0.003	0.003	0.000	0.000	0.000	0.000
78	A	102	THR	0	0.020	0.013	35.165	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	103	GLY	0	-0.037	-0.010	35.728	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	104	ASP	-1	-0.915	-0.964	36.706	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	105	ALA	0	0.005	-0.010	35.633	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	106	PHE	0	0.033	0.019	33.440	0.010	0.010	0.000	0.000	0.000	0.000
83	A	107	ASN	0	0.007	0.008	35.496	0.004	0.004	0.000	0.000	0.000	0.000
84	A	108	SER	0	-0.058	-0.029	38.847	0.003	0.003	0.000	0.000	0.000	0.000
85	A	109	ILE	0	0.068	0.016	41.042	0.004	0.004	0.000	0.000	0.000	0.000
86	A	110	ILE	0	0.031	0.017	43.344	0.003	0.003	0.000	0.000	0.000	0.000
87	A	111	ARG	1	0.878	0.950	40.980	0.062	0.062	0.000	0.000	0.000	0.000
88	A	112	LEU	0	-0.008	0.004	44.092	0.002	0.002	0.000	0.000	0.000	0.000
89	A	113	GLU	-1	-0.929	-0.940	47.114	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	114	ILE	0	-0.034	-0.039	47.043	0.001	0.001	0.000	0.000	0.000	0.000
91	A	115	ASN	0	-0.026	-0.021	45.635	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	116	LYS	1	0.984	1.021	48.568	0.026	0.026	0.000	0.000	0.000	0.000
93	A	117	PRO	0	-0.038	-0.047	49.955	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	118	GLY	0	0.061	0.035	48.290	0.002	0.002	0.000	0.000	0.000	0.000
95	A	119	LYS	1	0.851	0.960	43.892	0.004	0.004	0.000	0.000	0.000	0.000
96	A	120	PRO	0	-0.036	-0.012	41.237	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	121	PHE	0	0.039	-0.012	38.865	0.001	0.001	0.000	0.000	0.000	0.000
98	A	122	ASN	0	0.033	0.042	35.029	0.005	0.005	0.000	0.000	0.000	0.000
99	A	123	PRO	0	0.011	0.009	34.179	0.000	0.000	0.000	0.000	0.000	0.000
100	A	124	MET	0	-0.021	-0.004	30.623	0.010	0.010	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.034	-0.019	33.275	0.000	0.000	0.000	0.000	0.000	0.000
102	A	126	ASN	0	-0.012	-0.050	35.616	0.005	0.005	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.059	0.028	37.865	0.007	0.007	0.000	0.000	0.000	0.000
104	A	128	GLY	0	0.098	0.032	39.005	0.004	0.004	0.000	0.000	0.000	0.000
105	A	129	ALA	0	-0.025	-0.003	35.810	0.007	0.007	0.000	0.000	0.000	0.000
106	A	130	LEU	0	-0.027	-0.016	37.807	0.008	0.008	0.000	0.000	0.000	0.000
107	A	131	THR	0	0.051	0.032	41.162	0.004	0.004	0.000	0.000	0.000	0.000
108	A	132	ILE	0	-0.034	0.014	37.088	0.005	0.005	0.000	0.000	0.000	0.000
109	A	133	ALA	0	0.021	0.001	39.728	0.006	0.006	0.000	0.000	0.000	0.000
110	A	134	SER	0	-0.028	-0.045	40.964	0.003	0.003	0.000	0.000	0.000	0.000
111	A	135	ILE	0	0.023	0.019	41.315	0.001	0.001	0.000	0.000	0.000	0.000
112	A	136	LEU	0	-0.057	-0.011	38.400	0.005	0.005	0.000	0.000	0.000	0.000
113	A	137	PRO	0	-0.047	-0.021	41.614	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	138	GLY	0	0.052	0.008	44.578	0.005	0.005	0.000	0.000	0.000	0.000
115	A	139	GLU	-1	-0.943	-0.966	47.248	0.051	0.051	0.000	0.000	0.000	0.000
116	A	140	SER	0	0.036	0.029	48.709	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	141	ALA	0	0.068	0.019	44.927	0.004	0.004	0.000	0.000	0.000	0.000
118	A	142	TYR	0	-0.032	-0.014	44.098	0.005	0.005	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.875	-0.938	44.267	0.079	0.079	0.000	0.000	0.000	0.000
120	A	144	LYS	1	0.872	0.961	42.762	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	145	LEU	0	-0.069	-0.041	39.209	0.007	0.007	0.000	0.000	0.000	0.000
122	A	146	GLU	-1	-0.852	-0.896	39.473	0.142	0.142	0.000	0.000	0.000	0.000
123	A	147	PHE	0	0.019	0.005	38.980	0.011	0.011	0.000	0.000	0.000	0.000
124	A	148	LEU	0	0.003	0.018	34.579	0.008	0.008	0.000	0.000	0.000	0.000
125	A	149	TYR	0	0.019	-0.025	35.312	0.013	0.013	0.000	0.000	0.000	0.000
126	A	150	SER	0	-0.035	-0.021	34.941	0.016	0.016	0.000	0.000	0.000	0.000
127	A	151	VAL	0	0.047	0.026	32.552	0.014	0.014	0.000	0.000	0.000	0.000
128	A	152	MET	0	-0.010	0.002	30.066	0.019	0.019	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.971	-0.982	30.380	0.235	0.235	0.000	0.000	0.000	0.000
130	A	154	THR	0	-0.093	-0.046	30.810	0.024	0.024	0.000	0.000	0.000	0.000
131	A	155	LEU	0	-0.056	-0.035	27.043	0.019	0.019	0.000	0.000	0.000	0.000
132	A	156	ILE	0	-0.029	-0.023	25.846	0.034	0.034	0.000	0.000	0.000	0.000
133	A	157	GLY	0	-0.010	0.006	26.799	0.027	0.027	0.000	0.000	0.000	0.000
134	A	158	LYS	1	0.936	0.970	26.589	-0.320	-0.320	0.000	0.000	0.000	0.000
135	A	159	ARG	1	0.886	0.927	31.127	-0.171	-0.171	0.000	0.000	0.000	0.000
136	A	160	PRO	0	0.006	0.002	31.886	0.010	0.010	0.000	0.000	0.000	0.000
137	A	161	ARG	1	0.955	1.001	31.917	-0.177	-0.177	0.000	0.000	0.000	0.000
138	A	162	ILE	0	0.000	-0.013	33.436	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	163	HIS	0	0.044	0.033	32.862	0.004	0.004	0.000	0.000	0.000	0.000
140	A	164	GLU	-1	-0.918	-0.968	35.803	0.070	0.070	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.927	-0.965	37.717	0.064	0.064	0.000	0.000	0.000	0.000
142	A	166	VAL	0	0.039	0.018	34.265	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	167	PHE	0	0.012	-0.005	37.677	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	168	ARG	1	0.856	0.937	39.704	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	169	SER	0	0.039	0.019	39.972	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	170	GLU	-1	-0.928	-0.980	37.826	0.014	0.014	0.000	0.000	0.000	0.000
147	A	171	TRP	0	-0.068	-0.043	41.172	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	172	GLU	-1	-0.924	-0.969	44.247	0.028	0.028	0.000	0.000	0.000	0.000
149	A	173	THR	0	-0.053	-0.012	42.878	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.026	0.044	42.488	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	175	HIS	0	0.009	-0.018	43.662	0.000	0.000	0.000	0.000	0.000	0.000
152	A	176	ARG	1	0.944	0.970	40.464	0.038	0.038	0.000	0.000	0.000	0.000
153	A	177	ASN	0	0.053	0.022	39.520	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	178	ARG	1	0.871	0.916	43.238	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	179	ALA	0	-0.019	0.012	46.683	0.000	0.000	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.038	-0.027	41.219	0.000	0.000	0.000	0.000	0.000	0.000
157	A	181	ALA	0	0.005	0.000	45.261	0.000	0.000	0.000	0.000	0.000	0.000
158	A	182	TYR	0	0.010	-0.017	46.464	0.002	0.002	0.000	0.000	0.000	0.000
159	A	183	TYR	0	0.007	0.007	48.257	0.000	0.000	0.000	0.000	0.000	0.000
160	A	184	LEU	0	-0.026	-0.014	43.702	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	185	LYS	1	0.894	0.955	48.404	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	186	GLU	-1	-0.962	-0.968	51.144	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	187	THR	0	-0.055	-0.019	50.015	0.000	0.000	0.000	0.000	0.000	0.000
164	A	188	ASN	0	-0.106	-0.049	51.913	0.003	0.003	0.000	0.000	0.000	0.000
165	A	189	PHE	0	0.011	0.001	46.479	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	LEU	0	-0.015	-0.018	45.283	0.001	0.001	0.000	0.000	0.000	0.000
167	A	191	GLU	-1	-0.948	-0.959	47.228	0.027	0.027	0.000	0.000	0.000	0.000
168	A	192	ALA	0	0.043	0.001	47.575	0.004	0.004	0.000	0.000	0.000	0.000
169	A	193	GLU	-1	-0.960	-0.959	49.695	0.031	0.031	0.000	0.000	0.000	0.000
170	A	194	VAL	0	0.029	0.007	48.352	0.002	0.002	0.000	0.000	0.000	0.000
171	A	195	GLU	-1	-0.790	-0.864	47.617	0.027	0.027	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.804	-0.898	47.307	0.051	0.051	0.000	0.000	0.000	0.000
173	A	197	THR	0	0.010	-0.019	43.654	0.005	0.005	0.000	0.000	0.000	0.000
174	A	198	LEU	0	-0.052	-0.032	43.041	0.001	0.001	0.000	0.000	0.000	0.000
175	A	199	GLU	-1	-0.894	-0.930	42.365	0.065	0.065	0.000	0.000	0.000	0.000
176	A	200	VAL	0	-0.009	-0.005	40.075	0.006	0.006	0.000	0.000	0.000	0.000
177	A	201	TYR	0	0.029	0.000	37.046	0.004	0.004	0.000	0.000	0.000	0.000
178	A	202	LEU	0	-0.016	-0.029	37.739	0.001	0.001	0.000	0.000	0.000	0.000
179	A	203	LYS	1	0.915	0.984	38.041	-0.078	-0.078	0.000	0.000	0.000	0.000
180	A	204	GLN	0	-0.019	-0.040	34.374	0.008	0.008	0.000	0.000	0.000	0.000
181	A	205	CYS	0	-0.110	-0.046	33.306	0.004	0.004	0.000	0.000	0.000	0.000
182	A	206	ALA	0	0.045	0.017	32.969	0.001	0.001	0.000	0.000	0.000	0.000
183	A	207	MET	0	-0.042	0.012	31.870	0.014	0.014	0.000	0.000	0.000	0.000
184	A	208	GLU	-1	-0.886	-0.961	29.759	0.154	0.154	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.008	-0.019	24.448	0.019	0.019	0.000	0.000	0.000	0.000
186	A	210	THR	0	0.013	0.039	21.714	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	211	THR	0	-0.059	-0.068	17.729	0.024	0.024	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.823	-0.943	17.918	0.647	0.647	0.000	0.000	0.000	0.000
189	A	213	ASP	-1	-0.874	-0.926	19.381	0.358	0.358	0.000	0.000	0.000	0.000
190	A	214	ILE	0	-0.029	-0.021	20.263	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	215	ALA	0	0.024	0.017	16.790	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	216	LEU	0	0.001	0.005	18.688	0.007	0.007	0.000	0.000	0.000	0.000
193	A	217	ILE	0	0.005	0.007	20.569	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	218	GLY	0	0.030	0.011	20.047	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	219	LEU	0	-0.003	0.007	16.825	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	220	ILE	0	0.023	0.017	19.437	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	221	LEU	0	0.004	0.004	23.113	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	222	ALA	0	-0.034	-0.023	18.943	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	223	HIS	1	0.819	0.916	17.827	-0.441	-0.441	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.864	-0.932	22.702	0.133	0.133	0.000	0.000	0.000	0.000
201	A	225	GLY	0	0.061	0.003	25.726	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	226	TYR	0	-0.058	0.002	24.379	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	227	HIS	0	0.038	0.018	23.403	0.042	0.042	0.000	0.000	0.000	0.000
204	A	228	PRO	0	-0.034	-0.023	20.106	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	229	ILE	0	0.014	0.016	18.752	0.026	0.026	0.000	0.000	0.000	0.000
206	A	230	ARG	1	0.919	0.948	22.329	-0.307	-0.307	0.000	0.000	0.000	0.000
207	A	231	HIS	0	-0.014	0.000	22.924	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	232	GLU	-1	-0.864	-0.935	26.850	0.240	0.240	0.000	0.000	0.000	0.000
209	A	233	GLN	0	-0.117	-0.078	28.724	0.019	0.019	0.000	0.000	0.000	0.000
210	A	234	VAL	0	0.006	0.016	28.050	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	235	ILE	0	0.010	0.023	29.056	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	236	PRO	0	0.002	0.011	30.749	0.008	0.008	0.000	0.000	0.000	0.000
213	A	237	LYS	1	0.981	0.979	29.782	-0.155	-0.155	0.000	0.000	0.000	0.000
214	A	238	ASP	-1	-0.860	-0.930	30.326	0.082	0.082	0.000	0.000	0.000	0.000
215	A	239	VAL	0	0.036	0.024	32.226	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	240	ALA	0	0.020	0.011	27.172	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	241	LYS	1	0.847	0.916	26.975	-0.091	-0.091	0.000	0.000	0.000	0.000
218	A	242	LEU	0	0.009	0.017	28.741	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	243	ALA	0	0.020	0.001	28.180	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	244	LYS	1	0.826	0.919	23.278	-0.122	-0.122	0.000	0.000	0.000	0.000
221	A	245	ALA	0	-0.021	-0.006	26.305	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.049	0.020	28.568	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	247	MET	0	-0.047	0.001	22.819	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	248	LEU	0	-0.019	0.003	23.236	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	249	THR	0	0.014	0.005	25.824	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	250	CYS	0	-0.024	-0.016	29.385	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	251	GLY	0	0.010	0.016	26.886	0.005	0.005	0.000	0.000	0.000	0.000
228	A	252	MET	0	0.011	0.004	22.847	0.017	0.017	0.000	0.000	0.000	0.000
229	A	253	TYR	0	0.108	0.039	27.345	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	254	ASN	0	0.055	0.051	30.481	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	255	ALA	0	-0.045	-0.036	27.385	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	256	SER	0	-0.031	-0.023	26.509	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	257	GLY	0	0.022	0.022	26.293	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	258	LYS	1	0.940	0.970	25.332	0.188	0.188	0.000	0.000	0.000	0.000
235	A	259	TYR	0	0.045	0.024	20.879	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	260	ALA	0	0.007	0.020	21.672	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	261	ALA	0	0.010	-0.005	22.535	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	262	PHE	0	-0.064	-0.053	20.435	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	263	VAL	0	0.000	0.011	16.833	-0.062	-0.062	0.000	0.000	0.000	0.000
240	A	264	GLY	0	-0.025	-0.023	17.704	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	265	VAL	0	0.020	0.018	15.918	0.008	0.008	0.000	0.000	0.000	0.000
242	A	266	PRO	0	-0.071	-0.020	19.361	0.001	0.001	0.000	0.000	0.000	0.000
243	A	267	ALA	0	0.051	0.008	20.645	0.013	0.013	0.000	0.000	0.000	0.000
244	A	268	LYS	1	0.788	0.914	22.387	0.009	0.009	0.000	0.000	0.000	0.000
245	A	269	SER	0	-0.002	-0.011	23.927	0.014	0.014	0.000	0.000	0.000	0.000
246	A	270	GLY	0	0.027	0.007	25.940	0.013	0.013	0.000	0.000	0.000	0.000
247	A	271	VAL	0	0.025	0.013	27.679	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	272	SER	0	-0.011	-0.028	28.636	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.074	0.027	25.770	0.006	0.006	0.000	0.000	0.000	0.000
250	A	274	GLY	0	-0.023	0.011	23.020	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	275	ILE	0	-0.013	-0.027	20.042	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	276	MET	0	-0.016	0.020	20.185	0.037	0.037	0.000	0.000	0.000	0.000
253	A	277	ALA	0	0.015	-0.008	17.256	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	278	LEU	0	-0.028	-0.002	17.227	0.075	0.075	0.000	0.000	0.000	0.000
255	A	279	VAL	0	0.015	0.001	13.857	-0.063	-0.063	0.000	0.000	0.000	0.000
256	A	280	PRO	0	-0.020	-0.012	16.654	0.087	0.087	0.000	0.000	0.000	0.000
257	A	281	PRO	0	0.005	-0.007	17.244	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	282	SER	0	0.014	0.051	16.096	-0.072	-0.072	0.000	0.000	0.000	0.000
259	A	283	ALA	0	-0.054	-0.062	15.922	-0.071	-0.071	0.000	0.000	0.000	0.000
260	A	284	ARG	1	0.875	0.978	9.487	0.059	0.059	0.000	0.000	0.000	0.000
261	A	285	ARG	1	0.820	0.905	13.050	0.408	0.408	0.000	0.000	0.000	0.000
262	A	286	GLU	-1	-0.734	-0.863	11.746	-0.230	-0.230	0.000	0.000	0.000	0.000
263	A	287	GLN	0	-0.068	-0.038	6.195	-0.118	-0.118	0.000	0.000	0.000	0.000
264	A	288	PRO	0	-0.027	0.008	5.501	0.732	0.732	0.000	0.000	0.000	0.000
265	A	289	PHE	0	0.066	0.006	7.463	-0.366	-0.366	0.000	0.000	0.000	0.000
266	A	290	GLN	0	0.042	0.056	10.387	-0.215	-0.215	0.000	0.000	0.000	0.000
267	A	291	SER	0	0.010	-0.009	12.744	-0.145	-0.145	0.000	0.000	0.000	0.000
268	A	292	GLY	0	-0.016	-0.022	13.928	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	293	CYS	0	-0.079	-0.054	11.653	0.064	0.064	0.000	0.000	0.000	0.000
270	A	294	GLY	0	0.006	0.019	14.833	-0.136	-0.136	0.000	0.000	0.000	0.000
271	A	295	ILE	0	-0.033	-0.036	12.923	0.080	0.080	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.029	0.004	15.877	-0.044	-0.044	0.000	0.000	0.000	0.000
273	A	297	ILE	0	-0.032	-0.013	15.387	0.039	0.039	0.000	0.000	0.000	0.000
274	A	298	TYR	0	-0.027	-0.014	18.317	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	299	GLY	0	0.063	0.015	20.225	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	300	PRO	0	-0.058	0.005	22.424	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	301	ALA	0	0.043	0.046	25.521	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	302	ILE	0	-0.020	0.003	25.821	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	303	ASP	-1	-0.771	-0.905	26.817	-0.170	-0.170	0.000	0.000	0.000	0.000
280	A	304	GLU	-1	-0.954	-0.985	29.091	-0.143	-0.143	0.000	0.000	0.000	0.000
281	A	305	TYR	0	-0.098	-0.055	28.965	0.004	0.004	0.000	0.000	0.000	0.000
282	A	306	GLY	0	-0.045	-0.018	30.311	0.015	0.015	0.000	0.000	0.000	0.000
283	A	307	ASN	0	-0.046	-0.012	24.991	0.041	0.041	0.000	0.000	0.000	0.000
284	A	308	SER	0	0.005	0.005	22.559	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	309	LEU	0	0.018	0.004	23.069	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	310	THR	0	0.022	-0.001	19.679	-0.032	-0.032	0.000	0.000	0.000	0.000
287	A	311	GLY	0	0.052	0.015	18.754	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	312	GLY	0	0.027	0.008	18.113	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	313	MET	0	-0.084	-0.039	18.466	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	314	LEU	0	0.009	0.015	12.414	-0.119	-0.119	0.000	0.000	0.000	0.000
291	A	315	LEU	0	0.009	-0.006	13.629	-0.106	-0.106	0.000	0.000	0.000	0.000
292	A	316	LYS	1	0.949	0.975	14.775	0.488	0.488	0.000	0.000	0.000	0.000
293	A	317	HIS	0	0.025	0.031	10.047	0.202	0.202	0.000	0.000	0.000	0.000
294	A	318	MET	0	-0.036	-0.002	9.983	-0.140	-0.140	0.000	0.000	0.000	0.000
295	A	319	ALA	0	-0.024	-0.016	10.515	-0.165	-0.165	0.000	0.000	0.000	0.000
296	A	320	GLN	0	-0.070	-0.038	12.893	0.095	0.095	0.000	0.000	0.000	0.000
297	A	321	GLU	-1	-0.924	-0.947	7.431	-3.126	-3.126	0.000	0.000	0.000	0.000
298	A	322	TRP	0	-0.045	-0.044	4.411	0.782	0.946	-0.001	-0.006	-0.157	0.000
299	A	323	GLU	-1	-0.921	-0.951	8.979	-0.844	-0.844	0.000	0.000	0.000	0.000
300	A	324	LEU	0	-0.063	-0.059	10.363	0.199	0.199	0.000	0.000	0.000	0.000
301	A	325	SER	0	0.025	0.008	13.893	0.131	0.131	0.000	0.000	0.000	0.000
302	A	326	ILE	0	-0.027	-0.010	17.561	0.018	0.018	0.000	0.000	0.000	0.000
303	A	327	PHE	0	-0.068	-0.020	19.884	0.020	0.020	0.000	0.000	0.000	0.000

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