FMO DATABASE

FMODB ID: LNQ59

Calculation Name: 2HAG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HAG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EIU4

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4825590.455894
FMO2-HF: Nuclear repulsion	4699778.959281
FMO2-HF: Total energy	-125811.496613
FMO2-MP2: Total energy	-126172.624829

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:5:ASN)

Summations of interaction energy for fragment #1(A:5: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.
-27.592	-22.164	7.392	-5.159	-7.658	-0.014

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.003

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	7	PRO	0	-0.056	-0.011	1.995	-4.395	-1.113	2.636	-2.421	-3.496	0.005
4	A	8	ARG	1	0.863	0.891	2.715	-3.887	-2.005	0.614	-1.195	-1.300	-0.014
5	A	9	GLU	-1	-0.886	-0.942	4.786	-2.392	-2.315	-0.001	-0.003	-0.072	0.000
6	A	10	GLN	0	-0.018	-0.018	6.936	0.550	0.550	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.027	0.009	9.572	0.200	0.200	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.040	-0.007	11.782	0.028	0.028	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.019	0.030	11.539	0.137	0.137	0.000	0.000	0.000	0.000
10	A	14	CYS	0	-0.013	0.000	11.275	0.150	0.150	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.000	0.042	13.331	0.150	0.150	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.821	-0.906	15.598	0.159	0.159	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.003	0.011	18.554	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.034	0.003	20.920	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.076	-0.052	23.916	0.018	0.018	0.000	0.000	0.000	0.000
16	A	20	HIS	0	-0.015	-0.007	26.313	0.011	0.011	0.000	0.000	0.000	0.000
17	A	21	SER	0	0.038	-0.003	24.456	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.024	-0.015	24.785	0.031	0.031	0.000	0.000	0.000	0.000
19	A	23	TYR	0	-0.015	-0.001	23.160	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.038	0.017	24.967	0.033	0.033	0.000	0.000	0.000	0.000
21	A	25	MET	0	0.006	0.025	24.914	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	26	PHE	0	0.034	-0.001	25.393	0.028	0.028	0.000	0.000	0.000	0.000
23	A	27	ASN	0	0.034	0.011	27.281	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.002	-0.003	27.147	0.005	0.005	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.049	-0.026	29.221	0.033	0.033	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.941	-0.985	31.214	-0.329	-0.329	0.000	0.000	0.000	0.000
27	A	31	ASN	0	-0.100	-0.050	31.193	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	VAL	0	0.042	0.036	27.810	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.825	-0.896	25.377	-0.521	-0.521	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.028	-0.029	24.938	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.037	0.063	25.311	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.049	0.028	23.577	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.913	0.965	19.947	0.715	0.715	0.000	0.000	0.000	0.000
34	A	38	PRO	0	-0.005	0.010	19.756	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	39	CYS	0	-0.040	0.000	20.799	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.042	0.008	17.579	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.029	0.004	16.510	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.006	-0.009	17.130	-0.111	-0.111	0.000	0.000	0.000	0.000
39	A	43	VAL	0	0.042	0.027	19.463	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.015	-0.010	14.558	0.005	0.005	0.000	0.000	0.000	0.000
41	A	45	GLN	0	-0.053	-0.040	15.117	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	46	TYR	0	0.002	-0.004	16.143	0.060	0.060	0.000	0.000	0.000	0.000
43	A	47	ILE	0	-0.022	-0.017	16.138	0.073	0.073	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.027	-0.016	9.159	-0.151	-0.151	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.859	-0.928	14.774	-0.882	-0.882	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.026	-0.016	17.162	0.112	0.112	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.083	-0.049	15.042	0.051	0.051	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.946	-0.968	15.847	-0.594	-0.594	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.063	-0.018	18.588	0.057	0.057	0.000	0.000	0.000	0.000
50	A	54	TYR	0	-0.006	-0.014	21.259	0.066	0.066	0.000	0.000	0.000	0.000
51	A	55	SER	0	0.012	0.003	19.738	0.037	0.037	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.968	-0.971	21.436	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.044	-0.048	24.308	0.032	0.032	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.018	0.000	20.563	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	59	PHE	0	0.020	0.007	18.961	0.010	0.010	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.038	-0.034	16.012	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.025	0.001	16.223	0.092	0.092	0.000	0.000	0.000	0.000
58	A	62	PHE	0	-0.028	-0.010	14.519	-0.117	-0.117	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.048	0.023	15.892	0.144	0.144	0.000	0.000	0.000	0.000
60	A	64	ALA	0	-0.053	-0.030	16.057	-0.168	-0.168	0.000	0.000	0.000	0.000
61	A	65	ILE	0	0.006	0.005	16.713	0.076	0.076	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.055	0.027	19.704	0.003	0.003	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.003	-0.022	21.735	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	68	ASN	0	-0.050	-0.039	22.714	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	TYR	0	-0.014	-0.033	23.600	0.006	0.006	0.000	0.000	0.000	0.000
66	A	70	TRP	0	-0.029	-0.020	14.630	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.832	-0.910	21.687	-0.597	-0.597	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.048	-0.016	23.523	0.015	0.015	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.005	0.003	20.712	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	74	TYR	0	-0.032	-0.028	17.660	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	75	PRO	0	-0.003	0.018	20.245	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.978	-0.997	19.424	-0.739	-0.739	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.086	-0.065	15.598	0.047	0.047	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.847	0.904	17.520	0.549	0.549	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.009	0.020	14.255	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.962	-0.978	15.170	-0.198	-0.198	0.000	0.000	0.000	0.000
77	A	81	MET	0	-0.055	-0.030	17.117	0.080	0.080	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.036	0.001	18.127	0.055	0.055	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.850	0.915	19.820	0.298	0.298	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.039	0.023	23.363	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	85	PHE	0	-0.026	-0.008	25.599	0.018	0.018	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.036	-0.005	25.943	0.016	0.016	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.005	0.001	28.944	0.018	0.018	0.000	0.000	0.000	0.000
84	A	88	MET	0	-0.077	-0.027	29.898	0.021	0.021	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.071	-0.058	34.698	0.006	0.006	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.841	-0.907	38.231	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.006	0.015	41.235	0.004	0.004	0.000	0.000	0.000	0.000
88	A	92	ASN	0	-0.075	-0.048	42.646	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.741	0.852	38.112	0.052	0.052	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.832	-0.909	36.948	-0.132	-0.132	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.025	-0.007	31.919	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.036	0.028	33.372	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.014	-0.012	30.525	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.054	-0.025	30.572	0.013	0.013	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.784	-0.874	26.466	-0.395	-0.395	0.000	0.000	0.000	0.000
96	A	100	TYR	0	-0.050	-0.053	26.572	0.021	0.021	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.790	-0.885	25.296	-0.476	-0.476	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.009	-0.002	21.309	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	103	PHE	0	-0.004	-0.007	20.542	0.066	0.066	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.005	0.009	20.567	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	105	HIS	0	-0.034	-0.004	19.010	0.104	0.104	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.017	0.013	19.631	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.846	0.897	19.082	0.393	0.393	0.000	0.000	0.000	0.000
104	A	108	CYS	0	-0.032	0.031	21.566	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.816	-0.906	23.866	-0.150	-0.150	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.806	0.854	26.413	0.237	0.237	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.015	0.012	27.815	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.784	-0.880	30.166	-0.232	-0.232	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.006	0.009	25.496	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	114	LEU	0	0.017	0.022	23.868	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.011	0.022	27.071	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.026	-0.013	28.768	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.019	0.012	22.929	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.022	0.010	26.318	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	119	ASN	0	-0.046	-0.032	27.427	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.943	-0.957	26.547	-0.418	-0.418	0.000	0.000	0.000	0.000
117	A	121	ILE	0	0.010	-0.007	22.184	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.043	-0.022	25.859	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	123	GLN	0	-0.025	-0.012	28.957	0.008	0.008	0.000	0.000	0.000	0.000
120	A	124	MET	0	-0.041	-0.020	22.487	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	PHE	0	-0.009	-0.013	22.604	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-1.003	-0.989	27.728	-0.418	-0.418	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.941	-0.964	31.299	-0.345	-0.345	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.008	-0.011	27.198	0.004	0.004	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.042	-0.031	26.724	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.859	-0.907	30.243	-0.300	-0.300	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.070	-0.037	29.472	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.060	-0.022	30.998	0.024	0.024	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.873	-0.926	30.466	-0.236	-0.236	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.828	-0.906	30.061	-0.334	-0.334	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.888	-0.931	29.622	-0.193	-0.193	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.754	0.844	29.051	0.257	0.257	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.031	0.010	28.473	0.023	0.023	0.000	0.000	0.000	0.000
134	A	138	PHE	0	-0.059	-0.032	29.100	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.884	0.967	25.080	0.104	0.104	0.000	0.000	0.000	0.000
136	A	140	PHE	0	0.002	-0.001	29.839	0.005	0.005	0.000	0.000	0.000	0.000
137	A	141	MET	0	-0.018	-0.015	33.027	0.011	0.011	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.825	-0.891	31.574	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.015	-0.021	26.930	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.750	0.871	29.526	0.003	0.003	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.695	-0.845	31.358	-0.104	-0.104	0.000	0.000	0.000	0.000
142	A	146	LEU	0	0.005	0.019	32.795	0.014	0.014	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.013	-0.005	34.812	0.009	0.009	0.000	0.000	0.000	0.000
144	A	148	GLY	0	-0.038	-0.051	36.331	0.009	0.009	0.000	0.000	0.000	0.000
145	A	149	PHE	0	-0.003	-0.012	34.556	0.009	0.009	0.000	0.000	0.000	0.000
146	A	150	VAL	0	0.011	0.011	29.448	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.822	-0.915	27.311	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	152	GLY	0	-0.034	-0.027	24.874	0.004	0.004	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.029	-0.012	24.403	0.017	0.017	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.832	-0.912	25.210	0.131	0.131	0.000	0.000	0.000	0.000
151	A	155	ASN	0	-0.053	-0.012	20.325	0.012	0.012	0.000	0.000	0.000	0.000
152	A	156	PRO	0	0.032	0.045	16.972	0.045	0.045	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.871	0.904	17.935	-0.208	-0.208	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.030	0.002	15.564	0.085	0.085	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.947	0.977	5.317	-3.813	-3.813	0.000	0.000	0.000	0.000
156	A	160	HIS	1	0.802	0.868	11.158	-0.601	-0.601	0.000	0.000	0.000	0.000
157	A	161	ARG	1	0.821	0.908	13.094	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	162	GLN	0	0.113	0.041	7.652	0.142	0.142	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.906	-0.927	10.014	1.535	1.535	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.041	-0.014	11.184	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.015	0.001	11.841	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.002	0.012	6.412	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	167	VAL	0	-0.001	0.004	9.243	0.472	0.472	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.005	-0.005	6.816	-0.515	-0.515	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.031	-0.034	5.942	-0.259	-0.259	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.822	-0.917	7.472	0.296	0.296	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.776	-0.886	9.723	-1.064	-1.064	0.000	0.000	0.000	0.000
168	A	172	PRO	0	-0.049	-0.030	7.165	-0.397	-0.397	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.892	-0.902	7.261	-2.263	-2.263	0.000	0.000	0.000	0.000
170	A	174	PHE	0	0.027	0.006	9.303	-0.468	-0.468	0.000	0.000	0.000	0.000
171	A	175	LYN	0	-0.047	-0.015	2.210	-1.237	-1.050	4.143	-1.540	-2.790	-0.005
172	A	176	GLY	0	-0.030	-0.021	5.425	-1.345	-1.345	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.031	0.020	5.917	0.631	0.631	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.068	-0.055	9.683	0.329	0.329	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.038	0.020	12.816	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	180	ILE	0	-0.050	-0.032	15.253	0.096	0.096	0.000	0.000	0.000	0.000
177	A	181	HIS	0	-0.024	0.004	18.679	0.005	0.005	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.008	-0.012	22.319	0.017	0.017	0.000	0.000	0.000	0.000
179	A	183	GLN	0	0.024	0.028	24.818	0.024	0.024	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.872	0.932	28.436	0.214	0.214	0.000	0.000	0.000	0.000
181	A	185	TYR	0	-0.098	-0.058	29.448	0.022	0.022	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.070	0.030	33.153	0.002	0.002	0.000	0.000	0.000	0.000
183	A	187	HIS	0	-0.045	-0.042	33.382	0.007	0.007	0.000	0.000	0.000	0.000
184	A	188	ASN	0	-0.007	-0.008	38.154	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.056	0.013	38.302	0.010	0.010	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.018	-0.003	42.099	0.007	0.007	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.858	0.925	44.462	0.060	0.060	0.000	0.000	0.000	0.000
188	A	192	TRP	0	0.029	0.009	39.251	0.005	0.005	0.000	0.000	0.000	0.000
189	A	193	HIS	0	-0.012	-0.011	40.459	0.013	0.013	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.895	0.966	44.980	0.037	0.037	0.000	0.000	0.000	0.000
191	A	195	LEU	0	-0.073	-0.021	43.405	0.004	0.004	0.000	0.000	0.000	0.000
192	A	196	PRO	0	-0.002	-0.003	46.706	0.001	0.001	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.049	0.019	42.663	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.919	0.951	43.879	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.959	0.977	44.383	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	GLN	0	0.019	0.028	41.114	0.002	0.002	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.796	-0.920	39.893	0.028	0.028	0.000	0.000	0.000	0.000
198	A	202	ASP	-1	-0.808	-0.863	39.741	0.036	0.036	0.000	0.000	0.000	0.000
199	A	203	ILE	0	-0.063	-0.027	38.639	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	ILE	0	0.002	0.002	34.319	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.006	-0.007	35.215	0.004	0.004	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.850	0.918	30.208	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	207	THR	0	0.016	0.010	36.643	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.818	0.918	37.178	0.017	0.017	0.000	0.000	0.000	0.000
205	A	209	GLN	0	-0.045	-0.019	37.249	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.886	-0.945	36.912	0.056	0.056	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.023	-0.014	31.018	0.001	0.001	0.000	0.000	0.000	0.000
208	A	212	ILE	0	0.004	-0.005	33.820	0.011	0.011	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.823	-0.897	30.987	0.126	0.126	0.000	0.000	0.000	0.000
210	A	214	TYR	0	-0.051	-0.055	34.885	0.002	0.002	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.794	-0.895	36.523	0.142	0.142	0.000	0.000	0.000	0.000
212	A	216	SER	0	-0.089	-0.055	35.686	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	217	GLU	-1	-0.972	-0.992	37.566	0.096	0.096	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.885	-0.944	40.737	0.066	0.066	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.691	0.847	32.899	-0.119	-0.119	0.000	0.000	0.000	0.000
216	A	220	PRO	0	0.040	0.034	39.354	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	LEU	0	0.014	0.008	38.743	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	THR	0	0.007	0.007	38.301	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.039	-0.018	37.170	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	224	HIS	1	0.893	0.908	30.097	0.041	0.041	0.000	0.000	0.000	0.000
221	A	225	ILE	0	-0.019	0.009	30.880	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.897	0.956	31.671	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.813	0.921	33.017	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	228	VAL	0	0.037	0.019	27.319	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.050	-0.017	27.352	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.006	0.003	26.927	0.012	0.012	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.856	0.913	26.038	-0.216	-0.216	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.807	-0.898	23.676	0.238	0.238	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.893	-0.931	25.872	0.133	0.133	0.000	0.000	0.000	0.000
230	A	234	ASN	0	-0.086	-0.041	24.142	0.009	0.009	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.027	0.011	26.950	0.029	0.029	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.857	0.916	22.206	-0.353	-0.353	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.015	-0.020	22.605	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	238	ILE	0	0.016	0.016	21.755	0.030	0.030	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.842	-0.902	18.979	0.363	0.363	0.000	0.000	0.000	0.000
236	A	240	ILE	0	0.039	0.017	18.524	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.024	-0.010	14.498	0.085	0.085	0.000	0.000	0.000	0.000
238	A	242	ARG	1	0.884	0.954	18.092	-0.044	-0.044	0.000	0.000	0.000	0.000
239	A	243	GLN	0	0.005	-0.011	16.009	0.084	0.084	0.000	0.000	0.000	0.000
240	A	244	SER	0	-0.005	0.001	20.799	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	245	MET	0	-0.041	0.006	24.500	0.007	0.007	0.000	0.000	0.000	0.000
242	A	246	PRO	0	-0.014	-0.008	27.088	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	247	TYR	0	-0.026	-0.019	30.067	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.063	0.045	32.131	0.016	0.016	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.039	-0.036	35.353	0.008	0.008	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.012	-0.025	38.911	0.004	0.004	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.906	0.956	41.194	0.144	0.144	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.784	-0.871	36.150	-0.172	-0.172	0.000	0.000	0.000	0.000
249	A	253	GLN	0	0.018	0.018	36.177	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	254	GLY	0	0.021	0.007	34.636	0.010	0.010	0.000	0.000	0.000	0.000
251	A	255	LEU	0	-0.043	0.001	28.399	0.000	0.000	0.000	0.000	0.000	0.000
252	A	256	MET	0	0.050	0.031	26.279	0.004	0.004	0.000	0.000	0.000	0.000
253	A	257	PHE	0	-0.043	-0.030	24.501	0.004	0.004	0.000	0.000	0.000	0.000
254	A	258	ILE	0	0.056	0.026	20.123	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	259	SER	0	-0.014	-0.009	20.090	0.059	0.059	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.005	0.000	15.125	-0.057	-0.057	0.000	0.000	0.000	0.000
257	A	261	CYS	0	-0.104	-0.047	15.513	0.158	0.158	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.909	0.965	9.173	-0.519	-0.519	0.000	0.000	0.000	0.000
259	A	263	THR	0	0.054	0.011	14.005	-0.124	-0.124	0.000	0.000	0.000	0.000
260	A	264	PRO	0	0.011	0.010	17.235	0.032	0.032	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.825	-0.923	20.011	-0.098	-0.098	0.000	0.000	0.000	0.000
262	A	266	HIS	0	-0.073	-0.056	19.118	0.058	0.058	0.000	0.000	0.000	0.000
263	A	267	PHE	0	0.021	0.008	21.886	0.024	0.024	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.791	-0.882	23.636	-0.191	-0.191	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.914	0.970	25.866	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	270	MET	0	-0.049	-0.024	23.296	0.004	0.004	0.000	0.000	0.000	0.000
267	A	271	LEU	0	0.027	0.023	27.908	0.009	0.009	0.000	0.000	0.000	0.000
268	A	272	HIS	0	0.019	-0.007	29.767	0.014	0.014	0.000	0.000	0.000	0.000
269	A	273	SER	0	0.008	-0.006	31.203	0.003	0.003	0.000	0.000	0.000	0.000
270	A	274	MET	0	-0.038	-0.026	30.954	0.012	0.012	0.000	0.000	0.000	0.000
271	A	275	VAL	0	0.028	0.020	33.923	0.007	0.007	0.000	0.000	0.000	0.000
272	A	276	PHE	0	0.038	0.013	34.804	0.005	0.005	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.033	-0.010	36.016	0.008	0.008	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.836	-0.925	36.122	0.021	0.021	0.000	0.000	0.000	0.000
275	A	279	GLY	0	-0.020	0.008	37.567	0.008	0.008	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.048	-0.029	39.820	0.000	0.000	0.000	0.000	0.000	0.000
277	A	281	GLY	0	0.011	0.014	41.736	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	ASN	0	-0.122	-0.075	40.315	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	283	HIS	0	0.059	0.019	38.050	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	284	ASP	-1	-0.726	-0.861	34.321	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	285	HIS	0	-0.078	-0.054	37.142	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	286	LEU	0	0.069	0.035	33.906	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	287	MET	0	0.039	0.043	34.540	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	288	HIS	1	0.752	0.876	37.997	0.042	0.042	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.043	-0.033	39.740	0.001	0.001	0.000	0.000	0.000	0.000
286	A	290	THR	0	0.008	-0.004	34.955	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	291	SER	0	-0.004	0.007	37.290	0.008	0.008	0.000	0.000	0.000	0.000
288	A	292	ALA	0	0.007	0.032	32.493	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	293	LEU	0	-0.013	-0.014	34.193	0.005	0.005	0.000	0.000	0.000	0.000
290	A	294	THR	0	0.022	0.011	30.110	0.001	0.001	0.000	0.000	0.000	0.000
291	A	295	GLY	0	0.039	0.003	28.615	0.015	0.015	0.000	0.000	0.000	0.000
292	A	296	SER	0	-0.051	-0.020	25.514	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	SER	0	-0.026	-0.031	22.326	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	298	PHE	0	0.008	-0.009	19.473	0.001	0.001	0.000	0.000	0.000	0.000
295	A	299	PHE	0	0.027	0.021	11.223	0.016	0.016	0.000	0.000	0.000	0.000
296	A	300	ALA	0	-0.005	0.004	13.855	0.022	0.022	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.002	0.009	11.393	-0.189	-0.189	0.000	0.000	0.000	0.000
298	A	302	SER	0	0.014	0.022	6.670	0.388	0.388	0.000	0.000	0.000	0.000
299	A	303	LEU	0	0.022	-0.006	8.569	0.383	0.383	0.000	0.000	0.000	0.000
300	A	304	ASP	-1	-0.787	-0.887	6.888	-4.964	-4.964	0.000	0.000	0.000	0.000
301	A	305	PHE	0	0.022	0.029	9.206	0.391	0.391	0.000	0.000	0.000	0.000
302	A	306	LEU	0	0.007	-0.007	10.853	0.356	0.356	0.000	0.000	0.000	0.000
303	A	307	MET	0	-0.010	-0.013	12.239	0.109	0.109	0.000	0.000	0.000	0.000
304	A	308	GLN	0	-0.093	-0.013	12.584	-0.101	-0.101	0.000	0.000	0.000	0.000
305	A	309	PHE	0	-0.001	-0.020	15.050	0.152	0.152	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.860	-0.895	18.529	-0.820	-0.820	0.000	0.000	0.000	0.000
307	A	311	ASN	0	-0.129	-0.131	21.540	0.027	0.027	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)