FMO DATABASE

FMODB ID: 5212Z

Calculation Name: 2EJ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EJ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KYB3

Base Structure: X-ray

Registration Date: 2023-09-20

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3093493.518084
FMO2-HF: Nuclear repulsion	2996811.299228
FMO2-HF: Total energy	-96682.218856
FMO2-MP2: Total energy	-96962.796037

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-8.569	-5.51	0.247	-1.621	-1.683	-0.002

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / 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	5	GLU	-1	-0.874	-0.933	3.090	-7.088	-4.029	0.247	-1.621	-1.683	-0.002
4	A	6	THR	0	-0.064	-0.049	5.592	0.917	0.917	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.048	-0.027	6.975	0.437	0.437	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.861	0.929	5.536	-1.036	-1.036	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.001	-0.004	5.849	-0.429	-0.429	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.802	-0.886	6.683	2.115	2.115	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.012	0.001	9.123	-0.359	-0.359	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.863	0.924	11.197	-0.752	-0.752	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.048	0.022	13.987	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.015	0.005	15.988	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.033	0.021	16.462	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.020	-0.001	12.709	0.110	0.110	0.000	0.000	0.000	0.000
15	A	17	TRP	0	0.007	0.001	12.338	-0.163	-0.163	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.009	-0.002	10.668	0.231	0.231	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.029	-0.015	10.141	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.047	0.011	10.129	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.049	-0.038	8.862	0.267	0.267	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.839	0.895	10.654	0.409	0.409	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.027	0.025	13.099	0.061	0.061	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.921	-0.965	15.339	-0.378	-0.378	0.000	0.000	0.000	0.000
23	A	25	GLN	0	-0.008	-0.002	16.298	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.034	-0.021	18.853	0.016	0.016	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.037	-0.027	14.718	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.044	0.037	16.357	0.017	0.017	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.024	-0.015	15.631	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	30	THR	0	0.053	0.009	13.586	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.890	-0.957	15.449	-0.546	-0.546	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.031	-0.030	7.765	0.481	0.481	0.000	0.000	0.000	0.000
31	A	33	MET	0	0.003	0.042	11.280	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	34	ASN	0	0.033	-0.007	12.344	0.098	0.098	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.036	0.039	12.005	0.126	0.126	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.751	-0.861	7.124	-2.534	-2.534	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.039	0.013	9.829	0.308	0.308	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.039	-0.042	12.507	0.166	0.166	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.884	0.951	6.508	-0.729	-0.729	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.002	0.008	9.446	0.214	0.214	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.024	0.007	10.802	0.135	0.135	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.942	0.977	14.167	0.041	0.041	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.011	-0.002	8.039	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.035	0.017	12.833	0.037	0.037	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.011	0.007	14.725	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.040	-0.026	15.585	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.858	-0.923	12.831	0.891	0.891	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.029	-0.023	15.848	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.020	-0.005	14.455	-0.120	-0.120	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.036	-0.011	13.700	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.800	0.901	16.713	-0.366	-0.366	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.092	-0.032	18.974	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.019	0.010	15.328	0.085	0.085	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.022	0.022	16.297	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.002	0.000	15.158	0.064	0.064	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.014	-0.026	14.779	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.014	0.025	14.816	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.000	0.002	12.649	0.045	0.045	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.020	0.017	14.757	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.959	0.960	18.062	0.131	0.131	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.003	0.002	19.845	0.018	0.018	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.004	0.025	18.736	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.017	-0.014	17.652	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.009	0.008	19.476	0.026	0.026	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.009	0.014	20.877	0.015	0.015	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.750	-0.827	20.301	-0.385	-0.385	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.828	-0.878	18.975	-0.400	-0.400	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.060	-0.033	21.227	0.022	0.022	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.760	-0.884	28.241	-0.157	-0.157	0.000	0.000	0.000	0.000
68	A	77	HIS	0	0.062	0.023	27.487	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	78	GLY	0	0.007	-0.006	27.254	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	79	ASP	-1	-0.808	-0.904	25.564	-0.187	-0.187	0.000	0.000	0.000	0.000
71	A	80	VAL	0	-0.013	0.026	22.100	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.007	-0.008	22.618	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	82	ARG	1	0.755	0.860	23.848	0.161	0.161	0.000	0.000	0.000	0.000
74	A	83	SER	0	-0.031	-0.034	21.104	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	84	ARG	1	0.781	0.867	17.882	0.384	0.384	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.003	-0.042	18.805	0.020	0.020	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.030	-0.002	21.055	0.032	0.032	0.000	0.000	0.000	0.000
78	A	87	PRO	0	-0.037	-0.027	18.252	0.038	0.038	0.000	0.000	0.000	0.000
79	A	88	MET	0	0.008	0.052	16.263	0.019	0.019	0.000	0.000	0.000	0.000
80	A	89	MET	0	0.001	-0.002	18.343	0.042	0.042	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.953	0.981	21.685	0.090	0.090	0.000	0.000	0.000	0.000
82	A	91	ALA	0	-0.012	-0.006	17.610	0.026	0.026	0.000	0.000	0.000	0.000
83	A	92	LEU	0	0.013	0.006	19.438	0.039	0.039	0.000	0.000	0.000	0.000
84	A	93	HIS	0	-0.018	0.011	20.769	0.023	0.023	0.000	0.000	0.000	0.000
85	A	94	HIS	0	-0.050	-0.032	22.667	0.005	0.005	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.011	0.018	17.757	0.025	0.025	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.788	-0.856	21.464	0.129	0.129	0.000	0.000	0.000	0.000
88	A	97	LYS	1	0.747	0.853	18.512	-0.420	-0.420	0.000	0.000	0.000	0.000
89	A	98	PRO	0	0.007	0.011	22.373	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	99	VAL	0	-0.014	-0.020	18.823	0.043	0.043	0.000	0.000	0.000	0.000
91	A	100	VAL	0	0.000	-0.009	20.301	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	101	ALA	0	0.038	0.018	19.812	0.021	0.021	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.022	0.016	19.101	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	103	VAL	0	0.004	0.006	19.991	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	104	ASN	0	0.088	0.031	18.794	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	105	GLY	0	-0.002	-0.004	21.816	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	106	ALA	0	-0.032	-0.003	23.797	0.004	0.004	0.000	0.000	0.000	0.000
98	A	107	ALA	0	0.021	0.007	22.811	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	108	ALA	0	-0.008	-0.004	23.708	0.010	0.010	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.092	0.049	24.002	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	110	ALA	0	0.051	0.007	22.242	0.015	0.015	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.022	0.000	20.655	0.006	0.006	0.000	0.000	0.000	0.000
103	A	112	MET	0	-0.048	0.001	21.592	0.030	0.030	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.032	-0.030	24.205	0.018	0.018	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.007	0.009	17.060	0.016	0.016	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.008	0.004	21.699	0.030	0.030	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.045	-0.022	23.118	0.020	0.020	0.000	0.000	0.000	0.000
108	A	117	ALA	0	0.017	0.017	23.181	0.008	0.008	0.000	0.000	0.000	0.000
109	A	118	CYS	0	-0.084	-0.016	21.133	0.023	0.023	0.000	0.000	0.000	0.000
110	A	119	ASP	-1	-0.756	-0.847	23.501	0.139	0.139	0.000	0.000	0.000	0.000
111	A	120	PHE	0	-0.031	-0.030	24.736	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.836	0.902	24.365	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	122	LEU	0	-0.024	0.008	23.598	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	123	LEU	0	0.012	0.001	24.416	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	124	SER	0	0.035	0.023	24.657	0.001	0.001	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.813	-0.907	26.633	0.021	0.021	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.811	0.905	22.695	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.067	-0.024	26.011	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.011	-0.007	27.045	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	129	PHE	0	0.007	0.015	25.334	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.045	0.002	28.354	0.001	0.001	0.000	0.000	0.000	0.000
122	A	131	PRO	0	0.013	0.011	28.999	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.005	-0.019	29.515	0.000	0.000	0.000	0.000	0.000	0.000
124	A	133	PHE	0	-0.011	0.013	27.020	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	134	ILE	0	0.051	0.040	31.445	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	135	HIS	0	-0.054	-0.019	33.537	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.047	-0.020	30.231	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	137	GLY	0	-0.012	0.002	33.690	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	138	LEU	0	-0.051	-0.017	29.552	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.012	-0.005	32.322	0.008	0.008	0.000	0.000	0.000	0.000
131	A	140	PRO	0	-0.009	-0.016	30.421	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.850	-0.921	26.187	-0.137	-0.137	0.000	0.000	0.000	0.000
133	A	142	ALA	0	0.011	-0.005	23.209	0.012	0.012	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.047	0.020	25.047	0.012	0.012	0.000	0.000	0.000	0.000
135	A	144	HIS	0	0.011	0.007	27.716	0.015	0.015	0.000	0.000	0.000	0.000
136	A	145	LEU	0	-0.029	-0.027	29.435	0.010	0.010	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.093	-0.044	30.398	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	147	TYR	0	0.036	-0.018	26.152	0.002	0.002	0.000	0.000	0.000	0.000
139	A	148	LEU	0	0.030	0.033	30.846	0.006	0.006	0.000	0.000	0.000	0.000
140	A	149	PRO	0	-0.048	-0.038	32.818	0.005	0.005	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.812	0.905	33.315	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	151	LEU	0	-0.010	0.015	29.740	0.006	0.006	0.000	0.000	0.000	0.000
143	A	152	VAL	0	-0.002	0.002	34.466	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.033	0.029	37.304	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.941	0.946	39.261	0.017	0.017	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.009	0.008	40.661	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.911	0.939	38.125	0.011	0.011	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.030	0.012	36.163	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.032	-0.013	36.857	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.804	-0.889	39.313	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	160	LEU	0	0.026	0.009	34.282	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	161	ALA	0	-0.053	-0.035	34.871	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	162	VAL	0	-0.054	-0.020	35.918	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.025	0.012	39.001	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	164	GLY	0	0.025	0.008	34.886	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.967	-0.972	34.545	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.834	0.907	28.484	0.064	0.064	0.000	0.000	0.000	0.000
158	A	167	VAL	0	0.018	0.023	32.346	0.004	0.004	0.000	0.000	0.000	0.000
159	A	168	THR	0	-0.039	-0.077	31.862	0.000	0.000	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.027	0.006	29.963	0.002	0.002	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.863	-0.938	31.505	0.034	0.034	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.818	-0.871	35.123	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.023	-0.018	31.189	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	ALA	0	-0.003	-0.004	33.287	0.004	0.004	0.000	0.000	0.000	0.000
165	A	174	ALA	0	-0.020	-0.007	34.537	0.002	0.002	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.049	-0.024	35.509	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	176	GLY	0	-0.001	0.006	35.312	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.038	-0.016	30.659	0.004	0.004	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.023	-0.017	29.479	0.005	0.005	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.042	-0.021	28.522	0.003	0.003	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.799	0.873	28.746	-0.111	-0.111	0.000	0.000	0.000	0.000
172	A	181	VAL	0	0.016	0.028	29.281	0.003	0.003	0.000	0.000	0.000	0.000
173	A	182	ILE	0	-0.035	-0.013	26.174	0.007	0.007	0.000	0.000	0.000	0.000
174	A	183	PRO	0	0.052	0.031	28.884	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	184	LEU	0	-0.037	-0.045	25.104	0.010	0.010	0.000	0.000	0.000	0.000
176	A	185	SER	0	-0.072	-0.063	26.723	0.003	0.003	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.836	-0.895	28.143	0.090	0.090	0.000	0.000	0.000	0.000
178	A	187	TRP	0	-0.066	-0.032	20.475	0.012	0.012	0.000	0.000	0.000	0.000
179	A	188	GLU	-1	-0.867	-0.944	19.513	0.192	0.192	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.810	-0.898	22.269	0.247	0.247	0.000	0.000	0.000	0.000
181	A	190	GLU	-1	-0.747	-0.867	24.694	0.132	0.132	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.026	-0.007	20.390	0.009	0.009	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.776	0.898	20.273	-0.259	-0.259	0.000	0.000	0.000	0.000
184	A	193	GLN	0	-0.047	-0.039	21.808	0.009	0.009	0.000	0.000	0.000	0.000
185	A	194	PHE	0	-0.047	-0.015	24.679	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	ALA	0	0.015	-0.003	20.349	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.802	-0.893	20.865	0.339	0.339	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.939	0.978	22.702	-0.151	-0.151	0.000	0.000	0.000	0.000
189	A	198	LEU	0	-0.014	-0.019	23.884	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	199	SER	0	-0.091	-0.046	20.649	0.007	0.007	0.000	0.000	0.000	0.000
191	A	200	ALA	0	0.038	0.019	22.598	0.005	0.005	0.000	0.000	0.000	0.000
192	A	201	MET	0	-0.036	-0.016	25.476	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	202	PRO	0	0.003	-0.001	26.643	0.020	0.020	0.000	0.000	0.000	0.000
194	A	203	THR	0	0.058	0.034	22.570	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	204	LYS	1	0.888	0.938	24.103	-0.272	-0.272	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.041	0.021	28.021	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	206	ILE	0	0.014	0.006	26.220	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	207	GLY	0	0.045	0.023	26.603	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.053	-0.024	27.256	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	209	ILE	0	0.024	0.008	30.550	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	210	LYS	1	0.819	0.910	23.480	-0.166	-0.166	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.833	0.901	27.602	-0.138	-0.138	0.000	0.000	0.000	0.000
203	A	212	LEU	0	0.004	0.003	30.532	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.003	-0.005	31.538	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	214	ARG	1	0.841	0.908	26.445	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	215	GLU	-1	-0.859	-0.955	32.211	0.047	0.047	0.000	0.000	0.000	0.000
207	A	216	SER	0	-0.064	-0.037	35.218	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.866	-0.897	32.115	0.022	0.022	0.000	0.000	0.000	0.000
209	A	218	GLU	-1	-0.917	-0.957	31.617	0.023	0.023	0.000	0.000	0.000	0.000
210	A	219	THR	0	-0.045	-0.017	36.578	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.037	-0.026	39.674	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	PHE	0	0.075	0.025	42.702	0.003	0.003	0.000	0.000	0.000	0.000
213	A	222	ASP	-1	-0.815	-0.906	44.374	0.030	0.030	0.000	0.000	0.000	0.000
214	A	223	ARG	1	0.873	0.930	39.260	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	224	TYR	0	-0.039	-0.034	37.335	0.004	0.004	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.024	0.016	40.483	0.006	0.006	0.000	0.000	0.000	0.000
217	A	226	GLU	-1	-0.853	-0.907	42.496	0.056	0.056	0.000	0.000	0.000	0.000
218	A	227	ARG	1	0.784	0.888	36.711	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	228	GLU	-1	-0.857	-0.914	37.698	0.075	0.075	0.000	0.000	0.000	0.000
220	A	229	ALA	0	0.005	0.006	39.074	0.007	0.007	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.784	-0.853	36.212	0.096	0.096	0.000	0.000	0.000	0.000
222	A	231	CYS	0	-0.048	-0.033	34.645	0.010	0.010	0.000	0.000	0.000	0.000
223	A	232	GLN	0	0.022	0.006	35.663	0.015	0.015	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.811	0.875	36.482	-0.092	-0.092	0.000	0.000	0.000	0.000
225	A	234	ILE	0	-0.050	-0.024	31.865	0.007	0.007	0.000	0.000	0.000	0.000
226	A	235	ALA	0	0.002	-0.004	33.767	0.011	0.011	0.000	0.000	0.000	0.000
227	A	236	GLY	0	0.001	-0.002	34.822	0.006	0.006	0.000	0.000	0.000	0.000
228	A	237	LEU	0	-0.025	-0.012	35.280	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	THR	0	-0.012	0.008	30.760	0.013	0.013	0.000	0.000	0.000	0.000
230	A	239	SER	0	0.003	-0.037	30.058	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	240	ASP	-1	-0.810	-0.884	28.645	0.215	0.215	0.000	0.000	0.000	0.000
232	A	241	HIS	0	0.035	0.033	31.658	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.881	0.940	33.877	-0.149	-0.149	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.718	-0.820	32.422	0.148	0.148	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.005	-0.002	35.139	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	245	VAL	0	-0.027	-0.015	36.474	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	246	LYS	1	0.918	0.963	38.016	-0.115	-0.115	0.000	0.000	0.000	0.000
238	A	247	ALA	0	0.044	0.019	36.786	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	248	PHE	0	-0.030	-0.001	38.937	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	249	PHE	0	-0.040	-0.028	41.564	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.823	-0.896	40.104	0.114	0.114	0.000	0.000	0.000	0.000
242	A	251	LYS	1	0.876	0.948	43.134	-0.085	-0.085	0.000	0.000	0.000	0.000
243	A	252	ARG	1	0.740	0.830	35.276	-0.136	-0.136	0.000	0.000	0.000	0.000
244	A	253	LYS	1	0.955	0.976	32.209	-0.157	-0.157	0.000	0.000	0.000	0.000
245	A	254	PRO	0	-0.014	-0.004	33.433	0.003	0.003	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.034	-0.025	27.672	0.005	0.005	0.000	0.000	0.000	0.000
247	A	256	PHE	0	-0.024	-0.019	28.487	0.001	0.001	0.000	0.000	0.000	0.000
248	A	257	GLN	0	0.037	0.009	25.421	0.018	0.018	0.000	0.000	0.000	0.000
249	A	258	GLY	0	0.034	0.031	24.112	0.026	0.026	0.000	0.000	0.000	0.000
250	A	259	ASN	0	-0.046	-0.032	25.055	-0.022	-0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)