FMO DATABASE

FMODB ID: J39V9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3066596.03915
FMO2-HF: Nuclear repulsion	2973342.361411
FMO2-HF: Total energy	-93253.677739
FMO2-MP2: Total energy	-93524.688812

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.
-3.844	-0.935	3.869	-2.897	-3.881	-0.017

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 : 0.005 / 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	3	THR	0	0.064	0.024	2.222	-4.041	-3.006	3.650	-2.304	-2.381	-0.017
4	A	4	ASP	-1	-0.867	-0.938	3.383	-3.973	-2.959	0.068	-0.351	-0.731	-0.002
5	A	5	THR	0	-0.072	-0.036	4.652	0.395	0.463	-0.001	-0.003	-0.064	0.000
6	A	6	ILE	0	0.060	0.034	7.471	0.349	0.349	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.074	0.027	2.758	0.726	1.518	0.152	-0.239	-0.705	0.002
8	A	8	LYS	1	0.949	0.974	6.679	1.493	1.493	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.041	-0.007	9.096	0.258	0.258	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.042	0.030	9.795	0.162	0.162	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.007	0.007	10.159	0.171	0.171	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.004	0.002	11.880	0.144	0.144	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.022	0.016	14.517	0.078	0.078	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.027	0.003	14.642	0.062	0.062	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.769	0.862	16.314	0.338	0.338	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.014	0.008	18.031	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.009	0.006	19.820	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.969	0.984	15.781	0.179	0.179	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.032	0.001	22.161	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.054	-0.022	24.173	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.023	-0.014	25.109	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.001	-0.004	23.782	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.028	-0.019	27.130	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.098	0.055	28.756	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.037	0.020	30.872	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.043	0.023	28.685	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.001	-0.004	24.851	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.009	-0.001	28.156	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.002	0.005	31.063	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.039	0.015	25.237	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.013	-0.016	27.995	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.002	0.019	29.019	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.006	-0.006	29.497	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.032	0.033	27.246	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.015	-0.008	29.227	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.017	0.014	32.348	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	-0.015	28.519	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.006	-0.007	29.529	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.021	0.002	32.065	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.005	-0.012	34.751	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.006	0.013	34.169	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.029	-0.017	34.980	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.071	0.030	37.419	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.006	0.036	36.510	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.021	0.014	36.146	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.005	-0.010	38.896	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.014	-0.027	42.522	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.036	-0.014	40.232	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.032	-0.001	43.088	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.029	-0.033	44.447	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.059	-0.024	47.429	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.020	0.008	44.146	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.780	-0.890	48.306	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.013	-0.034	47.005	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.050	-0.026	45.714	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.027	0.018	44.000	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.866	0.945	42.767	0.083	0.083	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.034	0.014	39.373	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.030	0.023	37.792	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.040	0.017	37.926	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.034	0.000	38.436	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.043	0.015	34.904	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.042	-0.014	33.740	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.009	-0.026	34.419	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.052	0.025	30.989	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.011	-0.003	29.554	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.033	0.031	29.001	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.030	0.018	30.026	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.010	-0.016	23.367	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.038	-0.016	25.137	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.031	-0.003	25.814	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.024	-0.010	23.725	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.050	-0.026	19.840	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.056	-0.032	21.796	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.006	0.014	23.897	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.008	0.018	23.416	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.064	-0.035	23.699	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.833	-0.887	22.065	-0.276	-0.276	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.022	0.015	23.744	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.031	-0.005	23.948	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.045	0.010	24.505	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.039	0.027	21.241	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.010	-0.014	19.904	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.029	0.000	20.367	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.028	0.041	15.996	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.014	-0.033	15.004	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.003	-0.003	15.667	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.041	0.006	16.573	0.028	0.028	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.018	-0.007	12.011	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.033	0.005	12.147	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.035	-0.004	13.424	0.056	0.056	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.842	0.931	12.077	0.464	0.464	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.012	-0.015	8.538	0.022	0.022	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.014	0.020	9.400	0.156	0.156	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.096	-0.048	10.721	0.067	0.067	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.056	-0.013	13.291	0.025	0.025	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.021	0.021	16.246	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.069	0.003	18.572	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.007	-0.002	20.974	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.067	0.022	20.022	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	MET	0	0.012	0.030	19.976	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.005	-0.011	22.195	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.016	0.015	25.660	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.010	-0.002	22.367	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.006	-0.001	23.592	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.021	0.010	26.660	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.009	0.011	28.494	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.002	-0.021	25.047	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.026	-0.014	28.221	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.029	0.007	30.689	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.025	0.021	31.697	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.018	-0.024	28.266	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.026	0.012	31.922	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	-0.009	35.443	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.021	0.021	34.549	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.036	-0.035	34.505	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.026	-0.011	36.727	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.026	-0.015	38.136	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.009	0.008	37.065	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.005	-0.008	39.845	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.001	0.012	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	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.021	-0.019	45.127	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.000	-0.024	46.262	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.049	-0.005	47.958	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.024	-0.013	48.992	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.001	0.001	48.118	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.002	-0.022	48.946	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.064	-0.039	44.467	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.019	0.030	46.779	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.041	50.403	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.042	0.024	53.146	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.923	-0.935	52.803	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.028	0.001	52.815	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.102	-0.048	50.826	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.008	-0.007	44.239	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.002	-0.011	44.306	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.035	0.019	45.776	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.028	0.022	48.354	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.004	0.002	41.904	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.007	0.012	43.468	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.034	0.019	44.534	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.017	0.010	45.608	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.801	0.886	37.656	0.126	0.126	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.112	-0.051	42.232	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.015	-0.003	44.300	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.041	0.042	42.213	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.029	-0.001	42.952	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.042	0.026	40.010	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.044	0.011	37.945	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.014	0.012	37.049	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.009	0.013	36.988	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.006	0.014	30.819	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.026	-0.010	31.638	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.949	0.986	32.343	0.119	0.119	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.033	0.031	31.656	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.004	0.014	28.556	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.004	-0.002	27.591	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.064	-0.006	28.148	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.003	-0.023	24.011	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	TRP	0	0.021	0.021	21.327	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.025	0.014	22.950	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.004	-0.011	23.734	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.002	0.003	19.726	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.013	0.003	19.097	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.002	-0.001	19.367	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.012	0.018	17.111	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.010	-0.022	11.045	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.005	-0.018	14.840	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.043	0.043	16.603	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.065	-0.021	11.247	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.856	0.921	10.474	0.881	0.881	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.005	0.007	13.144	0.045	0.045	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.858	-0.925	14.205	-0.455	-0.455	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.017	0.001	17.881	0.020	0.020	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.044	-0.005	21.527	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.024	0.025	19.996	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.825	0.915	16.136	0.424	0.424	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.067	0.017	21.031	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.007	-0.007	24.504	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.017	0.020	20.949	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.025	-0.014	22.322	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.059	-0.029	24.629	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.045	0.001	25.602	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.062	-0.008	23.092	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.026	-0.014	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	0.012	0.012	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.007	0.003	28.939	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.031	0.007	28.956	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.025	0.012	31.228	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.002	-0.019	34.252	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.074	-0.040	33.137	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.009	0.010	35.486	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.084	-0.042	30.584	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.791	-0.899	33.402	-0.126	-0.126	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.071	0.005	27.302	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.001	-0.023	30.358	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.022	-0.004	29.460	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.038	0.004	32.218	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.032	-0.030	34.002	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.045	0.027	32.941	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.040	0.032	36.151	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.020	0.001	38.522	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.017	-0.019	39.018	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.012	0.027	41.228	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.011	0.001	41.346	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.051	-0.033	44.521	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TRP	0	-0.067	-0.042	45.765	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.001	-0.030	43.820	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.012	0.023	48.601	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.033	-0.006	50.509	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	HIS	1	0.861	0.947	50.076	0.065	0.065	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.060	0.012	52.152	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.896	-0.954	53.208	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.003	0.007	53.372	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.057	-0.024	44.713	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.030	0.019	48.899	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.043	0.002	45.573	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.007	0.007	45.161	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.057	0.016	45.012	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.011	-0.003	41.361	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.026	-0.017	40.959	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.023	0.000	40.369	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.013	-0.024	38.084	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.015	0.004	36.050	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.011	0.043	35.376	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.052	0.006	35.059	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.009	0.008	32.874	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.026	-0.015	30.691	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.003	0.000	30.055	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.026	0.024	29.848	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.031	-0.034	27.794	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.011	-0.015	25.705	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.012	0.011	24.958	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.013	-0.017	24.322	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.036	0.013	21.527	-0.039	-0.039	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.013	-0.012	20.120	-0.048	-0.048	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.012	0.003	19.552	-0.049	-0.049	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.005	-0.007	19.884	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.005	0.007	16.927	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.005	0.018	15.671	-0.092	-0.092	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.005	-0.017	15.011	-0.096	-0.096	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.019	0.025	15.876	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.003	-0.039	12.256	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	246	TRP	0	-0.050	-0.024	8.346	-0.262	-0.262	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.039	-0.035	11.074	-0.105	-0.105	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.014	0.018	12.775	0.033	0.033	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.052	-0.014	7.637	-0.204	-0.204	0.000	0.000	0.000	0.000

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