FMO DATABASE

FMODB ID: LJ3V9

Calculation Name: 4FC4-A-Xray372

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: 2023-06-19

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3076963.825374
FMO2-HF: Nuclear repulsion	2983708.450409
FMO2-HF: Total energy	-93255.374966
FMO2-MP2: Total energy	-93526.096095

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.
-7.348	-1.11	1.973	-3.518	-4.692	-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 : 0.014 / 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	0.072	0.031	2.826	-5.031	-1.462	0.900	-2.277	-2.192	-0.006
4	A	4	ASP	-1	-0.849	-0.933	2.832	-6.850	-4.964	0.481	-0.895	-1.471	-0.009
5	A	5	THR	0	-0.056	-0.024	4.689	0.694	0.782	-0.001	-0.007	-0.080	0.000
6	A	6	ILE	0	0.060	0.043	7.088	0.494	0.494	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.007	-0.001	2.543	0.893	1.588	0.593	-0.339	-0.949	0.000
8	A	8	LYS	1	0.913	0.953	6.517	1.410	1.410	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.062	-0.026	9.271	0.280	0.280	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.046	0.025	9.232	0.175	0.175	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.029	0.019	10.010	0.194	0.194	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.010	0.001	11.777	0.161	0.161	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.003	0.010	14.395	0.071	0.071	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.046	0.016	14.314	0.063	0.063	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.740	0.842	16.051	0.271	0.271	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.006	0.002	17.937	0.032	0.032	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.015	0.001	19.341	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.945	0.973	15.870	0.043	0.043	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.031	-0.003	22.001	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.045	-0.027	23.965	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.014	-0.006	24.801	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.010	-0.009	24.550	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.019	-0.005	27.092	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.104	0.057	28.635	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.021	0.016	30.332	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.042	0.015	28.568	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.003	-0.005	24.207	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.010	0.002	27.862	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.005	0.009	31.006	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.037	-0.008	24.937	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.036	-0.025	28.065	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.015	0.014	29.053	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.017	-0.003	29.263	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.024	0.021	27.033	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.004	-0.009	29.053	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.008	0.006	32.342	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.009	-0.015	27.871	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.005	-0.011	29.395	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.017	0.003	31.945	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.013	-0.008	34.498	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.001	0.008	34.078	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.026	-0.020	35.067	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.037	0.020	37.462	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.003	0.027	36.424	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.003	0.003	35.845	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.015	-0.006	38.815	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.027	-0.022	42.332	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.026	-0.014	39.835	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.027	0.002	42.832	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.025	-0.032	44.025	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.028	-0.007	47.218	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.017	0.023	43.910	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.756	-0.845	47.834	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.002	-0.025	46.384	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.055	-0.046	45.009	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.005	-0.004	43.161	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.827	0.927	42.134	0.099	0.099	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.049	0.015	38.864	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.014	0.019	37.028	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.033	0.014	37.330	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.027	0.007	37.989	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.051	0.013	34.198	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.043	-0.018	33.177	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.009	-0.019	34.402	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.013	0.004	30.794	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.031	0.008	29.298	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.021	0.024	28.807	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.035	0.028	30.008	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.037	-0.004	23.206	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.070	-0.029	25.123	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.006	0.006	26.032	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.031	-0.011	23.576	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.055	-0.035	19.925	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.066	-0.027	21.819	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.009	0.004	23.975	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.013	0.016	23.443	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.030	-0.020	23.712	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.769	-0.827	22.030	-0.248	-0.248	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.024	0.019	23.873	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.033	0.002	23.747	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.029	0.007	24.384	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.059	0.038	21.222	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.019	-0.024	19.725	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.021	-0.011	20.016	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.029	0.047	15.981	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.017	-0.021	14.577	-0.069	-0.069	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.017	0.005	15.312	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.022	-0.001	16.098	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.016	-0.012	11.625	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.013	0.001	11.530	-0.086	-0.086	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.040	-0.018	12.680	0.042	0.042	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.822	0.925	11.588	0.837	0.837	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.010	-0.006	8.231	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.008	0.023	9.076	0.182	0.182	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.088	-0.053	10.206	0.096	0.096	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.066	-0.026	12.725	0.056	0.056	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.036	0.002	15.827	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.067	0.004	17.846	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.014	0.015	20.549	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.069	0.049	19.153	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	MET	0	0.008	0.018	19.694	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.003	-0.018	21.649	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.027	0.024	25.110	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.038	-0.002	21.612	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.006	0.002	23.077	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.025	0.005	26.314	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.002	0.008	27.694	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.001	-0.005	24.940	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.041	-0.031	28.144	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.030	0.013	30.611	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.023	0.006	31.613	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.027	-0.039	28.056	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.068	0.027	31.891	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.012	-0.008	35.422	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.009	0.006	34.347	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.025	-0.019	35.001	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.010	-0.012	36.780	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.004	0.005	37.932	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.012	0.005	37.041	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.002	-0.002	39.816	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.025	-0.006	42.250	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.023	-0.007	40.655	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.007	0.017	43.211	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.024	-0.027	45.091	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.022	-0.027	45.530	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.018	0.007	47.916	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.015	-0.003	48.941	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.009	-0.014	48.202	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.031	0.007	48.880	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.070	-0.033	44.874	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.003	0.010	46.466	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.005	0.010	50.275	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.015	0.003	52.941	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.840	-0.910	52.516	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.027	-0.014	52.203	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.029	-0.015	50.544	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.022	0.001	43.836	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.010	-0.003	44.002	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.044	0.047	45.474	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.018	-0.013	48.041	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.010	-0.013	41.924	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.010	0.014	43.324	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.055	0.023	44.396	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.016	0.028	44.987	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.823	0.891	37.169	0.160	0.160	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.100	-0.040	41.900	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.023	-0.024	43.986	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.005	0.025	41.934	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.034	0.003	42.440	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.056	0.027	39.713	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.029	0.001	37.754	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.015	0.015	36.902	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.008	0.005	36.527	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.011	0.021	30.753	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.027	-0.002	31.735	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.866	0.941	31.792	0.157	0.157	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.050	0.028	31.469	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.012	0.008	27.971	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.010	0.004	27.142	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.059	-0.001	27.809	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.001	-0.028	23.607	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	TRP	0	0.041	0.025	20.771	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.027	0.017	22.306	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.001	0.004	23.183	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.031	-0.019	19.469	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.011	-0.001	18.227	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.028	0.014	18.811	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.018	0.004	16.973	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.023	-0.006	10.541	-0.063	-0.063	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.001	-0.016	14.389	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.011	0.028	16.126	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.040	-0.026	11.329	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.885	0.946	9.336	1.161	1.161	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.044	-0.014	12.599	0.036	0.036	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.805	-0.897	14.025	-0.460	-0.460	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.033	0.017	17.332	0.020	0.020	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.030	-0.009	21.036	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.012	0.018	19.444	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.833	0.912	15.820	0.436	0.436	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.054	0.019	20.749	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.012	0.010	23.937	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.009	0.009	20.612	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.004	-0.006	22.235	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.040	-0.029	24.311	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.042	0.015	25.261	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.048	-0.012	23.464	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.042	-0.023	26.183	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.007	0.017	28.983	0.014	0.014	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.019	0.009	28.308	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.039	0.010	28.446	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.043	-0.003	30.875	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.012	0.004	33.874	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.061	-0.036	32.575	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.009	0.012	35.016	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.031	-0.022	30.202	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.791	-0.890	32.983	-0.160	-0.160	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.053	0.005	27.270	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.014	-0.008	30.382	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.044	0.012	29.544	0.012	0.012	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.017	0.006	32.501	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.034	-0.031	34.274	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.028	0.015	32.952	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.016	0.021	35.762	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.015	0.001	38.365	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.006	-0.015	39.128	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.013	0.016	41.065	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.025	-0.014	41.128	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.047	-0.030	44.297	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TRP	0	-0.024	-0.029	45.785	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.021	-0.023	43.424	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.063	0.033	48.400	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.033	-0.008	50.583	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	HIS	1	0.841	0.931	50.187	0.077	0.077	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.046	0.018	52.254	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.870	-0.935	53.220	-0.071	-0.071	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.008	-0.007	53.491	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.051	-0.011	44.772	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.039	0.006	48.911	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.035	0.001	45.797	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.008	0.013	44.917	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.072	0.031	44.807	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.016	-0.008	41.317	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.007	-0.001	40.642	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.015	-0.012	39.945	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.003	-0.004	37.963	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.011	0.004	35.650	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.009	0.038	35.140	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.028	0.004	34.668	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.003	0.008	32.716	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.016	-0.010	30.532	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.015	0.007	29.805	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.031	0.013	29.400	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.071	-0.058	27.525	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.000	-0.012	25.175	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.007	0.014	24.532	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.025	-0.029	24.163	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.043	0.020	21.402	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.009	-0.009	19.941	-0.062	-0.062	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.002	-0.006	19.302	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.005	-0.010	19.964	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.037	0.012	16.601	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.010	0.005	15.975	-0.110	-0.110	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.033	-0.032	14.879	-0.124	-0.124	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.013	0.016	15.690	-0.084	-0.084	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.022	-0.020	12.469	-0.062	-0.062	0.000	0.000	0.000	0.000
246	A	246	TRP	0	-0.013	0.002	7.914	-0.314	-0.314	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.007	-0.017	11.144	-0.218	-0.218	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.027	0.015	13.115	0.041	0.041	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.076	-0.025	7.733	-0.298	-0.298	0.000	0.000	0.000	0.000

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