FMO DATABASE

FMODB ID: QNVLY

Calculation Name: 2D0I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D0I

Chain ID: A

ChEMBL ID:

UniProt ID: O58256

Base Structure: X-ray

Registration Date: 2023-09-27

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5215609.807132
FMO2-HF: Nuclear repulsion	5084216.363869
FMO2-HF: Total energy	-131393.443262
FMO2-MP2: Total energy	-131783.297674

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:1:MET)

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

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.
5.374	-18.824	53.564	-5.042	-24.322	-0.135

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.155 / q_NPA : -0.037

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	3	PRO	0	-0.072	-0.038	3.425	-2.092	0.233	-0.006	-1.071	-1.249	0.003
4	A	4	LYS	1	0.944	0.978	4.376	0.032	0.046	-0.001	-0.026	0.013	0.000
5	A	5	VAL	0	0.023	0.000	6.599	0.530	0.530	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.044	0.033	7.792	-0.149	-0.149	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.053	-0.034	8.599	0.096	0.096	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.021	-0.004	11.367	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.015	0.002	14.167	0.058	0.058	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.970	0.982	13.657	0.127	0.127	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.016	0.012	11.859	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.983	0.985	13.656	0.121	0.121	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.999	0.988	11.371	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.876	-0.942	10.350	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.027	10.691	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.021	-0.026	7.770	-0.105	-0.105	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.939	-0.975	6.057	-0.328	-0.328	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.892	-0.940	6.294	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.001	-0.018	5.423	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.929	0.957	2.101	-0.655	-0.802	4.104	-1.293	-2.664	0.001
21	A	21	LYS	1	0.933	0.978	2.229	1.809	-5.206	11.252	0.152	-4.389	-0.035
22	A	22	TYR	0	-0.020	-0.017	3.065	-2.710	-0.669	0.166	-0.823	-1.384	-0.004
23	A	23	ALA	0	-0.004	-0.029	1.898	7.695	4.523	13.567	-6.536	-3.858	-0.021
24	A	24	ASP	-1	-0.828	-0.905	1.849	-2.035	-18.294	24.412	1.748	-9.900	-0.079
25	A	25	VAL	0	-0.073	-0.050	2.898	3.854	1.727	0.072	2.814	-0.758	0.000
26	A	26	GLU	-1	-0.820	-0.892	4.876	-0.470	-0.403	-0.001	-0.003	-0.063	0.000
27	A	27	ILE	0	-0.063	-0.034	8.090	0.040	0.040	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.011	0.005	10.686	0.067	0.067	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.043	-0.030	14.061	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.021	-0.008	16.607	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.010	0.032	17.567	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.007	-0.003	20.175	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.022	-0.013	22.510	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.953	-1.008	23.915	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.844	-0.915	20.344	-0.190	-0.190	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.011	-0.017	17.307	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.924	0.988	19.379	0.119	0.119	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.029	0.032	20.692	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.068	-0.034	15.152	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.015	-0.009	15.349	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.060	0.044	16.041	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.760	0.858	12.194	0.478	0.478	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.051	-0.026	9.778	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.727	-0.860	8.859	-0.571	-0.571	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.033	0.001	10.658	0.145	0.145	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.018	0.010	11.248	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.029	0.016	10.474	0.066	0.066	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.019	0.002	13.941	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.029	0.017	17.238	0.028	0.028	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.061	0.013	19.824	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.018	-0.008	23.036	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.042	0.028	19.489	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.881	0.940	22.402	0.120	0.120	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.017	0.013	19.550	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.043	0.012	23.262	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	ARG	1	1.021	1.003	25.157	0.081	0.081	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.934	-0.973	26.606	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.039	-0.015	21.153	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.015	-0.032	20.934	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.895	-0.916	22.505	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.038	0.030	21.653	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.057	-0.027	18.159	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.877	-0.946	18.315	-0.181	-0.181	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.855	0.941	11.091	0.587	0.587	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.034	0.003	14.045	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.801	0.889	11.883	0.258	0.258	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.022	-0.007	12.227	0.039	0.039	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.016	0.016	14.273	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.077	-0.058	14.503	0.051	0.051	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.029	-0.004	16.351	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.062	0.006	15.138	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.053	-0.042	18.448	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.055	0.039	22.212	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.041	-0.024	25.075	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.077	0.013	24.170	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.847	-0.914	25.511	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.064	-0.023	21.996	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.013	-0.004	21.567	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.882	-0.930	24.930	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.002	-0.031	24.370	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.899	-0.941	26.232	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.823	-0.909	25.906	-0.092	-0.092	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.002	-0.009	22.103	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.022	0.005	23.083	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.886	0.957	25.189	0.091	0.091	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.834	0.908	22.330	0.125	0.125	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.053	0.030	21.736	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.066	-0.027	17.689	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.005	-0.003	17.198	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.022	0.015	17.986	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.019	-0.003	17.383	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.928	0.973	19.905	0.035	0.035	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.012	0.007	18.875	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.089	-0.076	21.554	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.064	0.019	23.520	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.074	0.027	23.623	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.001	0.022	22.933	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.017	-0.020	25.588	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.905	-0.928	28.200	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.051	0.030	28.408	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.025	0.020	28.923	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.026	-0.021	31.465	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.974	-0.984	33.462	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.041	0.029	33.718	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.005	-0.022	35.240	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.006	-0.003	37.593	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.039	0.028	38.938	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.008	0.001	37.807	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.017	-0.004	41.393	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.004	-0.009	43.412	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.024	-0.011	42.544	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.010	0.019	45.566	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.074	-0.011	47.348	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.902	0.929	49.022	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.833	0.927	49.553	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.043	0.026	46.693	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.034	0.018	45.295	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.025	-0.008	47.038	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.030	-0.003	50.467	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.825	-0.875	47.560	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.928	0.960	46.343	0.021	0.021	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.027	0.005	50.903	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.007	-0.002	52.471	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.803	0.880	46.907	0.015	0.015	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.858	0.943	51.541	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.010	0.014	55.777	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.901	-0.951	57.381	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	TRP	0	-0.015	-0.005	57.331	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.822	-0.887	60.293	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.023	0.002	63.614	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.024	0.014	62.904	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.069	0.024	63.756	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.801	0.869	61.962	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.029	0.007	58.501	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.046	-0.041	59.344	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.055	-0.012	62.672	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.012	0.007	63.324	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.065	-0.024	55.235	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.966	0.991	56.813	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.969	0.983	58.822	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.023	0.017	53.928	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.857	-0.891	54.164	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.003	-0.011	52.337	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.045	0.011	45.440	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.025	0.011	50.110	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.020	-0.015	51.991	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.865	0.955	50.509	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.898	0.956	50.267	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.039	0.019	44.112	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.051	0.012	45.617	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.035	-0.022	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.026	0.015	40.447	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.052	0.016	36.384	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.012	-0.002	35.818	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.005	-0.008	31.521	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.004	-0.010	28.084	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.097	0.043	28.956	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.033	0.022	32.004	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.923	0.942	31.125	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.005	0.015	32.414	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.024	0.025	34.545	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.003	-0.002	37.425	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.958	0.969	32.593	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.854	0.912	32.791	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.022	0.002	39.735	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.009	0.023	42.730	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.001	-0.002	43.018	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.043	-0.019	42.579	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.014	0.005	47.415	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.017	0.015	45.888	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.855	0.919	48.882	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.028	0.020	42.569	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.039	-0.027	45.872	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.037	-0.036	39.028	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	TRP	0	0.108	0.064	39.796	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.039	-0.040	36.116	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.945	0.971	35.493	0.037	0.037	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.065	0.048	32.067	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.894	0.912	36.185	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.859	0.931	33.029	0.020	0.020	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.114	0.053	37.550	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.026	-0.023	34.029	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.011	0.009	35.399	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.755	-0.835	38.308	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.978	0.995	41.586	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.986	-0.994	37.149	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.027	0.004	37.643	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.908	0.962	42.074	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.005	0.008	42.390	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.910	0.944	44.409	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.023	0.007	41.865	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.095	-0.020	45.086	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.855	-0.912	45.303	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.020	-0.013	42.719	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.743	-0.874	46.270	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.784	-0.879	49.855	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.070	-0.049	44.710	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.009	-0.020	46.675	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.917	-0.945	49.901	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.808	0.903	51.970	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.043	-0.029	48.700	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.881	-0.925	50.795	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.011	-0.018	45.667	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.030	0.019	44.229	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.002	-0.003	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.027	-0.013	39.151	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.015	-0.001	35.005	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.046	-0.025	34.744	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.004	0.020	30.751	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.062	0.031	32.045	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.010	-0.018	31.741	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ARG	1	1.005	0.984	33.422	0.062	0.062	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.879	-0.912	36.481	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.152	-0.088	35.711	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.026	0.019	38.352	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.015	-0.016	39.525	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.034	-0.006	40.537	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.065	-0.020	43.022	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.088	0.039	45.372	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.853	-0.945	47.676	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.921	-0.963	50.969	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.765	0.845	45.372	0.026	0.026	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.021	0.001	48.760	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.945	0.973	50.880	0.022	0.022	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.891	0.962	51.618	0.019	0.019	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.070	-0.047	47.851	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.899	-0.938	52.521	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.038	-0.028	55.646	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.787	0.925	51.225	0.015	0.015	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.043	-0.051	48.166	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.000	0.011	44.357	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.001	-0.012	40.211	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.003	-0.018	38.113	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.020	0.015	33.786	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.006	0.012	33.520	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.874	0.912	28.067	0.069	0.069	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.094	0.058	35.061	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.056	0.024	36.917	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.076	-0.012	35.875	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.049	-0.039	39.408	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.798	-0.874	42.680	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.741	-0.870	41.698	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.909	0.964	45.018	0.032	0.032	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.071	0.029	48.234	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.019	-0.006	45.526	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.034	-0.037	47.476	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.905	-0.956	49.740	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.024	0.004	51.744	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.047	-0.013	49.533	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.802	0.904	52.882	0.025	0.025	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.047	-0.033	55.351	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.024	0.000	56.556	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.931	0.977	55.769	0.018	0.018	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.008	0.017	48.501	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.839	0.910	52.895	0.013	0.013	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.001	-0.015	50.017	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.025	0.000	42.000	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.000	0.003	42.627	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.011	-0.022	39.438	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.745	-0.828	33.586	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.062	-0.008	33.717	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.011	-0.019	36.450	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.902	-0.969	36.967	-0.047	-0.047	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.933	0.970	37.462	0.047	0.047	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.806	-0.845	33.219	-0.059	-0.059	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.047	-0.044	34.014	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.027	0.010	36.211	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.931	0.957	36.866	0.050	0.050	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.933	-0.956	42.054	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	270	HIS	0	0.023	-0.021	43.370	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.877	-0.921	46.584	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.029	-0.004	45.443	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.020	-0.011	42.661	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.906	0.971	48.192	0.024	0.024	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.014	0.009	50.703	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.889	-0.944	49.576	-0.020	-0.020	0.000	0.000	0.000	0.000
277	A	277	TRP	0	-0.046	-0.016	50.060	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.836	-0.948	51.421	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.023	-0.013	46.328	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.040	-0.016	42.245	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.003	-0.003	41.589	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.037	-0.050	36.559	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.028	-0.025	35.327	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	HIS	0	-0.061	-0.043	30.832	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.034	-0.038	30.539	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.032	0.016	31.293	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.034	-0.021	27.823	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.087	-0.043	26.681	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.059	0.026	26.882	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.007	-0.007	25.323	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.817	-0.913	23.831	-0.033	-0.033	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.009	0.002	23.104	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.113	-0.064	21.812	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.984	-0.976	19.028	-0.056	-0.056	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.800	-0.881	18.075	-0.061	-0.061	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.024	-0.015	18.085	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.014	0.001	15.027	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.034	0.006	12.864	-0.057	-0.057	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.863	0.911	14.440	0.040	0.040	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.012	0.012	14.675	0.009	0.009	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.002	0.023	9.496	-0.027	-0.027	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.871	-0.947	11.568	0.043	0.043	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.021	-0.026	13.701	0.074	0.074	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.013	-0.002	8.709	0.026	0.026	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.007	-0.016	6.887	0.075	0.075	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.919	0.965	10.370	0.078	0.078	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.061	0.043	13.633	0.043	0.043	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.004	0.012	7.985	0.018	0.018	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.898	0.979	8.311	-0.333	-0.333	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.029	-0.016	12.149	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.964	-0.976	15.280	0.210	0.210	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.003	-0.013	17.064	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.023	-0.002	17.491	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.934	-0.977	19.595	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.908	-0.927	21.045	-0.039	-0.039	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.017	-0.008	20.115	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.074	-0.054	22.132	0.007	0.007	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.013	-0.017	22.551	0.007	0.007	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.969	0.972	24.585	0.014	0.014	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.820	-0.920	25.816	-0.034	-0.034	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.035	-0.002	21.630	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.059	-0.029	22.222	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.934	-0.972	24.409	0.007	0.007	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.109	-0.025	24.522	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.870	0.921	17.819	0.090	0.090	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.055	0.046	21.466	0.005	0.005	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.016	0.011	16.766	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.918	-0.942	17.312	0.100	0.100	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.003	-0.027	17.279	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.082	-0.035	14.614	-0.029	-0.029	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.926	0.982	12.994	-0.398	-0.398	0.000	0.000	0.000	0.000
332	A	332	MET	0	-0.052	-0.019	8.427	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.021	-0.010	5.018	-0.053	0.022	-0.001	-0.004	-0.070	0.000

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