FMO DATABASE

FMODB ID: 3Q3ML

Calculation Name: 4FC4-A-Xray318

Preferred Name:

Target Type:

Ligand Name: octyl beta-d-glucopyranoside

ligand 3-letter code: BOG

PDB ID: 4FC4

Chain ID: A

ChEMBL ID:

UniProt ID: E8XEH9

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3068818.45862
FMO2-HF: Nuclear repulsion	2975545.708025
FMO2-HF: Total energy	-93272.750595
FMO2-MP2: Total energy	-93543.843145

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.
-4.42	-0.844	3.844	-3.298	-4.123	-0.015

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 : 0.025 / q_NPA : 0.016

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	THR	0	0.062	0.022	2.222	-4.594	-2.890	3.622	-2.707	-2.618	-0.015
4	A	4	ASP	-1	-0.866	-0.937	3.385	-3.914	-2.900	0.069	-0.349	-0.734	-0.002
5	A	5	THR	0	-0.070	-0.035	4.652	0.416	0.486	0.000	-0.004	-0.067	0.000
6	A	6	ILE	0	0.057	0.033	7.471	0.358	0.358	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.074	0.028	2.756	0.655	1.443	0.153	-0.238	-0.704	0.002
8	A	8	LYS	1	0.951	0.974	6.678	1.514	1.514	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.040	-0.007	9.096	0.273	0.273	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.043	0.030	9.797	0.173	0.173	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.006	0.006	10.159	0.184	0.184	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.000	0.004	11.879	0.158	0.158	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.019	0.015	14.515	0.085	0.085	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.023	0.002	14.641	0.070	0.070	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.773	0.863	16.313	0.363	0.363	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.005	0.005	18.030	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.015	0.008	19.819	0.033	0.033	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.971	0.984	15.781	0.191	0.191	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.031	0.001	22.162	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.054	-0.021	24.172	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.022	-0.012	25.109	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.003	-0.006	23.780	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.030	-0.020	27.130	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.099	0.055	28.757	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.037	0.021	30.871	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.046	0.024	28.684	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.007	-0.007	24.851	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.017	0.002	28.156	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.006	0.004	31.063	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.041	0.015	25.235	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.010	-0.015	27.995	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.005	0.021	29.019	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.011	-0.008	29.497	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.034	0.033	27.252	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.011	-0.006	29.227	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.014	0.014	32.348	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	-0.016	28.519	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.001	-0.008	29.529	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.032	0.005	32.065	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.013	-0.014	34.751	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.004	0.014	34.169	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.025	-0.016	34.980	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.066	0.028	37.420	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.004	0.037	36.511	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.018	0.013	36.146	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.008	-0.009	38.896	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.018	-0.029	42.522	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.035	-0.014	40.233	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.032	-0.001	43.087	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.028	-0.032	44.447	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.059	-0.023	47.429	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.018	0.007	44.147	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.782	-0.892	48.307	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.013	-0.033	47.005	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.050	-0.025	45.714	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.028	0.017	44.000	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.861	0.943	42.767	0.093	0.093	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.037	0.015	39.373	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.032	0.023	37.792	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.039	0.016	37.926	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.035	0.000	38.436	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.044	0.015	34.905	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.042	-0.014	33.740	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.011	-0.026	34.420	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.056	0.025	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.010	-0.004	29.555	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.035	0.031	29.002	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.023	0.015	30.027	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.011	-0.016	23.367	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.030	-0.014	25.137	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.037	-0.005	25.815	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.025	-0.010	23.725	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.048	-0.025	19.840	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.055	-0.032	21.797	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.007	0.014	23.898	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.009	0.020	23.416	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.067	-0.037	23.699	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.828	-0.885	22.065	-0.302	-0.302	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.022	0.014	23.744	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.030	-0.006	23.947	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.039	0.008	24.504	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.042	0.027	21.241	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.008	-0.014	19.903	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.033	-0.001	20.366	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.029	0.042	15.996	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.011	-0.032	15.004	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.001	-0.004	15.666	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.039	0.006	16.570	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.004	12.011	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.028	0.002	12.142	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.040	-0.005	13.420	0.047	0.047	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.846	0.933	12.071	0.689	0.689	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.008	-0.013	8.535	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.010	0.019	9.396	0.149	0.149	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.097	-0.049	10.718	0.092	0.092	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.056	-0.014	13.289	0.048	0.048	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.022	0.020	16.242	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.069	0.003	18.566	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.008	-0.001	20.970	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.067	0.022	20.019	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	MET	0	0.011	0.029	19.970	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.006	-0.010	22.191	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.017	0.015	25.656	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.010	-0.002	22.369	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.007	-0.001	23.590	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.023	0.010	26.659	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.009	0.011	28.496	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.006	-0.023	25.047	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.021	-0.012	28.220	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.025	0.006	30.688	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.034	0.024	31.697	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.001	-0.029	28.266	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.035	0.015	31.922	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.002	-0.009	35.443	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.029	0.023	34.549	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.040	-0.036	34.504	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.025	-0.011	36.727	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.025	-0.014	38.136	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.006	0.006	37.065	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.008	-0.007	39.845	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.004	0.010	42.346	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.021	0.003	40.854	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.030	0.029	43.231	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.022	-0.019	45.127	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.001	-0.024	46.262	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.048	-0.005	47.958	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.025	-0.013	48.992	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.002	0.001	48.118	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.003	-0.021	48.946	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.067	-0.040	44.467	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.014	0.028	46.779	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.038	0.043	50.404	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.043	0.024	53.146	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.922	-0.935	52.803	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.028	0.001	52.815	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.105	-0.049	50.826	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.012	-0.005	44.240	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.000	-0.011	44.306	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.035	0.020	45.776	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.032	0.023	48.354	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.003	0.001	41.904	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.006	0.012	43.468	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.037	0.020	44.534	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.014	0.010	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.800	0.885	37.656	0.145	0.145	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.109	-0.050	42.231	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.016	-0.003	44.300	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.041	0.041	42.213	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.030	-0.001	42.952	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.041	0.026	40.011	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.043	0.011	37.945	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.013	0.012	37.049	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.011	0.013	36.988	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.009	0.013	30.819	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.024	-0.011	31.638	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.953	0.987	32.344	0.142	0.142	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.039	0.032	31.655	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.007	0.010	28.556	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.003	0.000	27.591	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.063	-0.007	28.147	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.004	-0.022	24.011	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	TRP	0	0.016	0.019	21.327	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.031	0.016	22.950	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.010	-0.013	23.734	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	CYS	0	0.001	0.004	19.726	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.011	0.003	19.097	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.003	-0.001	19.368	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.013	0.019	17.111	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.006	-0.022	11.045	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.007	-0.018	14.841	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.041	0.042	16.604	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.062	-0.020	11.247	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.850	0.920	10.475	0.928	0.928	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.001	0.009	13.145	0.055	0.055	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.856	-0.925	14.205	-0.435	-0.435	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.017	0.000	17.880	0.019	0.019	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.043	-0.006	21.526	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.025	0.026	19.996	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.824	0.915	16.137	0.421	0.421	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.066	0.017	21.032	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.007	-0.007	24.505	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.018	0.021	20.950	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.030	-0.016	22.323	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.056	-0.028	24.630	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.043	0.001	25.603	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.063	-0.009	23.095	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.024	-0.013	26.629	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.001	0.028	29.321	0.013	0.013	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.003	0.002	28.939	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.032	0.006	28.956	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.017	0.015	31.228	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.001	-0.020	34.252	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.076	-0.040	33.136	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.009	0.010	35.486	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.084	-0.041	30.584	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.787	-0.898	33.401	-0.148	-0.148	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.074	0.005	27.302	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.011	-0.026	30.357	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.018	-0.004	29.460	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.043	0.004	32.218	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.031	-0.029	34.002	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.049	0.026	32.940	0.010	0.010	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.042	0.033	36.151	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.019	0.002	38.522	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.015	-0.020	39.018	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.029	41.228	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.011	0.001	41.347	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.046	-0.030	44.521	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TRP	0	-0.060	-0.041	45.765	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.005	-0.031	43.820	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.015	0.023	48.601	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.036	-0.007	50.509	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	HIS	1	0.851	0.941	50.075	0.077	0.077	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.063	0.014	52.151	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.892	-0.953	53.207	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.000	0.005	53.373	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.062	-0.025	44.713	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.029	0.019	48.903	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.043	0.001	45.572	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.008	0.007	45.160	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.058	0.017	45.011	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.009	-0.004	41.360	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.021	-0.014	40.958	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.027	-0.001	40.368	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.012	-0.024	38.083	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.015	0.004	36.049	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.010	0.043	35.375	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.047	0.004	35.058	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.000	0.012	32.874	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.029	-0.016	30.690	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.006	0.000	30.054	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.034	0.027	29.849	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.031	-0.034	27.793	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.016	-0.017	25.704	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.011	0.011	24.958	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.016	-0.017	24.323	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.038	0.014	21.526	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.016	-0.014	20.119	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.010	0.005	19.546	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.007	-0.006	19.884	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.008	0.006	16.926	-0.044	-0.044	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.001	0.018	15.672	-0.106	-0.106	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.012	-0.020	15.012	-0.121	-0.121	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.023	0.027	15.814	-0.065	-0.065	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.004	-0.039	12.256	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	246	TRP	0	-0.052	-0.026	8.340	-0.290	-0.290	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.037	-0.033	11.020	-0.149	-0.149	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.011	0.015	12.776	0.032	0.032	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.110	-0.062	7.634	-0.135	-0.135	0.000	0.000	0.000	0.000
250	A	250	NME	0	0.054	0.048	8.767	-0.183	-0.183	0.000	0.000	0.000	0.000

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