FMO DATABASE

FMODB ID: N3R8Q

Calculation Name: 4EYY-Q-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EYY

Chain ID: Q

ChEMBL ID:

UniProt ID: Q5ZYC9

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	191
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1850514.681518
FMO2-HF: Nuclear repulsion	1776401.303282
FMO2-HF: Total energy	-74113.378236
FMO2-MP2: Total energy	-74334.224229

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(Q:1:MET )

Summations of interaction energy for fragment #1(Q: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.
0.121	1.668	0.004	-0.625	-0.926	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.007

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	Q	3	ASP	-1	-0.902	-0.957	3.801	0.918	2.465	0.004	-0.625	-0.926	0.003
4	Q	4	GLN	0	-0.043	-0.013	5.861	0.448	0.448	0.000	0.000	0.000	0.000
5	Q	5	LEU	0	-0.013	-0.017	7.402	0.481	0.481	0.000	0.000	0.000	0.000
6	Q	6	SER	0	-0.024	-0.013	9.651	-0.347	-0.347	0.000	0.000	0.000	0.000
7	Q	7	ASP	-1	-0.837	-0.930	12.011	0.578	0.578	0.000	0.000	0.000	0.000
8	Q	8	GLU	-1	-0.844	-0.935	13.082	0.689	0.689	0.000	0.000	0.000	0.000
9	Q	9	GLN	0	0.000	0.008	6.413	-0.369	-0.369	0.000	0.000	0.000	0.000
10	Q	10	LYS	1	0.919	0.959	11.905	-0.714	-0.714	0.000	0.000	0.000	0.000
11	Q	11	GLU	-1	-0.891	-0.941	14.223	0.397	0.397	0.000	0.000	0.000	0.000
12	Q	12	THR	0	-0.024	-0.013	13.355	-0.066	-0.066	0.000	0.000	0.000	0.000
13	Q	13	ILE	0	-0.041	-0.017	10.542	-0.055	-0.055	0.000	0.000	0.000	0.000
14	Q	14	LEU	0	-0.009	-0.007	15.028	-0.081	-0.081	0.000	0.000	0.000	0.000
15	Q	15	LYN	0	0.046	0.038	18.421	-0.065	-0.065	0.000	0.000	0.000	0.000
16	Q	16	ALA	0	-0.003	0.007	16.729	-0.047	-0.047	0.000	0.000	0.000	0.000
17	Q	17	LEU	0	-0.036	-0.027	17.132	-0.058	-0.058	0.000	0.000	0.000	0.000
18	Q	18	ASN	0	-0.006	-0.031	20.240	-0.050	-0.050	0.000	0.000	0.000	0.000
19	Q	19	ASP	-1	-0.795	-0.884	22.079	0.261	0.261	0.000	0.000	0.000	0.000
20	Q	20	ALA	0	-0.018	-0.013	21.411	-0.029	-0.029	0.000	0.000	0.000	0.000
21	Q	21	ILE	0	-0.093	-0.060	23.391	-0.030	-0.030	0.000	0.000	0.000	0.000
22	Q	22	GLU	-1	-0.983	-0.994	25.934	0.181	0.181	0.000	0.000	0.000	0.000
23	Q	23	LYS	1	0.936	0.993	23.742	-0.280	-0.280	0.000	0.000	0.000	0.000
24	Q	24	GLY	0	-0.042	-0.023	27.235	-0.012	-0.012	0.000	0.000	0.000	0.000
25	Q	25	PRO	0	0.019	0.014	27.865	-0.011	-0.011	0.000	0.000	0.000	0.000
26	Q	26	TRP	0	-0.072	-0.052	24.772	-0.015	-0.015	0.000	0.000	0.000	0.000
27	Q	27	ASP	-1	-0.864	-0.927	30.923	0.135	0.135	0.000	0.000	0.000	0.000
28	Q	28	LYS	1	0.922	0.962	33.907	-0.136	-0.136	0.000	0.000	0.000	0.000
29	Q	29	SER	0	0.020	-0.005	33.955	-0.007	-0.007	0.000	0.000	0.000	0.000
30	Q	30	ASN	0	-0.013	-0.008	34.638	0.011	0.011	0.000	0.000	0.000	0.000
31	Q	31	PHE	0	0.060	0.037	27.895	0.007	0.007	0.000	0.000	0.000	0.000
32	Q	32	LEU	0	0.035	0.014	28.651	0.010	0.010	0.000	0.000	0.000	0.000
33	Q	33	ARG	1	1.007	1.002	29.871	-0.110	-0.110	0.000	0.000	0.000	0.000
34	Q	34	VAL	0	-0.039	-0.013	29.337	0.010	0.010	0.000	0.000	0.000	0.000
35	Q	35	ILE	0	-0.041	-0.021	24.915	0.015	0.015	0.000	0.000	0.000	0.000
36	Q	36	GLY	0	0.058	0.026	26.116	0.021	0.021	0.000	0.000	0.000	0.000
37	Q	37	LYS	1	0.928	0.960	27.429	-0.155	-0.155	0.000	0.000	0.000	0.000
38	Q	38	LYS	1	0.971	1.003	22.693	-0.232	-0.232	0.000	0.000	0.000	0.000
39	Q	39	LEU	0	0.058	0.018	21.348	0.025	0.025	0.000	0.000	0.000	0.000
40	Q	40	ILE	0	-0.009	0.011	22.931	0.025	0.025	0.000	0.000	0.000	0.000
41	Q	41	ALA	0	0.041	0.022	24.596	0.009	0.009	0.000	0.000	0.000	0.000
42	Q	42	ILE	0	-0.050	-0.025	18.329	0.015	0.015	0.000	0.000	0.000	0.000
43	Q	43	ARG	1	0.949	0.965	19.731	-0.272	-0.272	0.000	0.000	0.000	0.000
44	Q	44	ASP	-1	-0.931	-0.968	20.961	0.273	0.273	0.000	0.000	0.000	0.000
45	Q	45	ARG	1	0.930	0.963	19.221	-0.318	-0.318	0.000	0.000	0.000	0.000
46	Q	46	PHE	0	-0.002	-0.006	13.384	-0.003	-0.003	0.000	0.000	0.000	0.000
47	Q	47	LEU	0	0.062	0.026	18.007	0.015	0.015	0.000	0.000	0.000	0.000
48	Q	48	LYS	1	0.926	0.972	20.555	-0.265	-0.265	0.000	0.000	0.000	0.000
49	Q	49	ARG	1	0.912	0.954	15.450	-0.431	-0.431	0.000	0.000	0.000	0.000
50	Q	50	ILE	0	0.004	0.005	15.563	-0.013	-0.013	0.000	0.000	0.000	0.000
51	Q	51	GLY	0	0.000	0.013	18.023	-0.023	-0.023	0.000	0.000	0.000	0.000
52	Q	52	ALA	0	0.012	0.009	20.597	-0.026	-0.026	0.000	0.000	0.000	0.000
53	Q	53	ALA	0	-0.055	-0.020	17.752	-0.020	-0.020	0.000	0.000	0.000	0.000
54	Q	54	SER	0	0.049	0.013	19.239	-0.031	-0.031	0.000	0.000	0.000	0.000
55	Q	55	GLN	0	0.032	-0.043	22.204	-0.015	-0.015	0.000	0.000	0.000	0.000
56	Q	56	ALA	0	-0.006	0.012	19.711	-0.021	-0.021	0.000	0.000	0.000	0.000
57	Q	57	GLN	0	-0.046	-0.013	20.076	-0.004	-0.004	0.000	0.000	0.000	0.000
58	Q	58	LEU	0	0.023	-0.002	21.418	-0.023	-0.023	0.000	0.000	0.000	0.000
59	Q	59	GLN	0	-0.025	-0.013	24.283	-0.022	-0.022	0.000	0.000	0.000	0.000
60	Q	60	ALA	0	-0.032	-0.009	21.094	-0.016	-0.016	0.000	0.000	0.000	0.000
61	Q	61	GLU	-1	-0.884	-0.947	23.084	0.082	0.082	0.000	0.000	0.000	0.000
62	Q	62	SER	0	-0.061	-0.021	25.284	-0.013	-0.013	0.000	0.000	0.000	0.000
63	Q	63	HIS	0	0.045	0.017	24.974	-0.012	-0.012	0.000	0.000	0.000	0.000
64	Q	64	LEU	0	0.003	0.002	23.962	-0.007	-0.007	0.000	0.000	0.000	0.000
65	Q	65	ALA	0	0.001	-0.015	28.339	-0.004	-0.004	0.000	0.000	0.000	0.000
66	Q	66	ASN	0	-0.020	0.001	31.009	-0.008	-0.008	0.000	0.000	0.000	0.000
67	Q	67	GLN	0	0.015	0.006	28.778	-0.004	-0.004	0.000	0.000	0.000	0.000
68	Q	68	ILE	0	0.005	-0.002	30.053	-0.004	-0.004	0.000	0.000	0.000	0.000
69	Q	69	ALA	0	-0.016	0.029	33.931	-0.001	-0.001	0.000	0.000	0.000	0.000
70	Q	70	LEU	0	0.035	0.016	36.165	-0.002	-0.002	0.000	0.000	0.000	0.000
71	Q	71	GLN	0	-0.090	-0.036	34.366	-0.002	-0.002	0.000	0.000	0.000	0.000
72	Q	72	SER	0	-0.057	-0.063	37.340	0.000	0.000	0.000	0.000	0.000	0.000
73	Q	73	GLY	0	-0.020	0.006	39.844	0.002	0.002	0.000	0.000	0.000	0.000
74	Q	74	GLN	0	-0.039	-0.017	37.575	0.008	0.008	0.000	0.000	0.000	0.000
75	Q	75	GLN	0	0.024	0.004	39.500	-0.004	-0.004	0.000	0.000	0.000	0.000
76	Q	76	GLU	-1	-0.843	-0.924	35.575	0.053	0.053	0.000	0.000	0.000	0.000
77	Q	77	ILE	0	-0.047	-0.023	39.225	-0.003	-0.003	0.000	0.000	0.000	0.000
78	Q	78	TYR	0	-0.004	0.001	37.089	0.005	0.005	0.000	0.000	0.000	0.000
79	Q	79	VAL	0	0.020	0.007	42.783	-0.003	-0.003	0.000	0.000	0.000	0.000
80	Q	80	SER	0	-0.026	-0.002	44.509	0.003	0.003	0.000	0.000	0.000	0.000
81	Q	81	LEU	0	0.000	-0.020	43.698	-0.001	-0.001	0.000	0.000	0.000	0.000
82	Q	82	TYR	0	0.008	-0.012	47.374	0.000	0.000	0.000	0.000	0.000	0.000
83	Q	83	SER	0	0.006	0.015	47.951	-0.001	-0.001	0.000	0.000	0.000	0.000
84	Q	84	SER	0	-0.007	-0.019	49.917	-0.002	-0.002	0.000	0.000	0.000	0.000
85	Q	85	ASP	-1	-0.868	-0.945	49.127	0.064	0.064	0.000	0.000	0.000	0.000
86	Q	86	GLY	0	0.026	0.012	46.835	0.003	0.003	0.000	0.000	0.000	0.000
87	Q	87	SER	0	0.035	0.013	45.061	0.002	0.002	0.000	0.000	0.000	0.000
88	Q	88	ASN	0	0.009	0.018	43.990	0.009	0.009	0.000	0.000	0.000	0.000
89	Q	89	LEU	0	-0.021	-0.011	38.251	-0.001	-0.001	0.000	0.000	0.000	0.000
90	Q	90	GLN	0	0.030	0.014	39.710	0.002	0.002	0.000	0.000	0.000	0.000
91	Q	91	SER	0	-0.128	-0.076	43.197	-0.001	-0.001	0.000	0.000	0.000	0.000
92	Q	92	TRP	0	0.028	0.012	42.440	-0.004	-0.004	0.000	0.000	0.000	0.000
93	Q	93	GLU	-1	-0.856	-0.931	40.016	0.090	0.090	0.000	0.000	0.000	0.000
94	Q	94	LYS	1	0.882	0.939	42.840	-0.069	-0.069	0.000	0.000	0.000	0.000
95	Q	95	ILE	0	0.006	0.012	46.076	-0.003	-0.003	0.000	0.000	0.000	0.000
96	Q	96	VAL	0	0.014	0.012	41.219	-0.003	-0.003	0.000	0.000	0.000	0.000
97	Q	97	GLY	0	0.012	0.014	44.550	-0.001	-0.001	0.000	0.000	0.000	0.000
98	Q	98	SER	0	-0.095	-0.059	45.761	-0.002	-0.002	0.000	0.000	0.000	0.000
99	Q	99	LEU	0	0.038	0.008	43.981	-0.003	-0.003	0.000	0.000	0.000	0.000
100	Q	100	PRO	0	-0.061	-0.078	46.893	-0.003	-0.003	0.000	0.000	0.000	0.000
101	Q	101	ARG	1	0.989	1.080	49.475	-0.041	-0.041	0.000	0.000	0.000	0.000
102	Q	102	GLN	0	0.039	-0.034	49.528	-0.001	-0.001	0.000	0.000	0.000	0.000
103	Q	103	MET	0	0.019	0.000	45.457	0.000	0.000	0.000	0.000	0.000	0.000
104	Q	104	ILE	0	-0.045	0.019	49.463	-0.001	-0.001	0.000	0.000	0.000	0.000
105	Q	105	SER	0	0.029	0.020	53.039	-0.001	-0.001	0.000	0.000	0.000	0.000
106	Q	106	ARG	1	0.783	0.914	49.643	-0.042	-0.042	0.000	0.000	0.000	0.000
107	Q	107	PRO	0	0.026	0.009	50.129	-0.001	-0.001	0.000	0.000	0.000	0.000
108	Q	108	ILE	0	0.035	0.018	46.498	0.003	0.003	0.000	0.000	0.000	0.000
109	Q	109	TYR	0	-0.009	-0.021	45.150	-0.002	-0.002	0.000	0.000	0.000	0.000
110	Q	110	ALA	0	0.025	-0.010	44.277	0.002	0.002	0.000	0.000	0.000	0.000
111	Q	111	ASP	-1	-0.821	-0.897	41.688	0.022	0.022	0.000	0.000	0.000	0.000
112	Q	112	GLU	-1	-0.770	-0.866	36.824	0.051	0.051	0.000	0.000	0.000	0.000
113	Q	113	GLU	-1	-0.833	-0.932	38.857	0.036	0.036	0.000	0.000	0.000	0.000
114	Q	114	ASP	-1	-0.848	-0.944	41.748	0.023	0.023	0.000	0.000	0.000	0.000
115	Q	115	ILE	0	-0.018	-0.003	42.550	0.001	0.001	0.000	0.000	0.000	0.000
116	Q	116	LYS	1	0.831	0.932	40.474	-0.030	-0.030	0.000	0.000	0.000	0.000
117	Q	117	ALA	0	-0.050	-0.026	43.087	0.001	0.001	0.000	0.000	0.000	0.000
118	Q	118	ILE	0	0.006	0.003	45.727	0.000	0.000	0.000	0.000	0.000	0.000
119	Q	119	LEU	0	-0.008	0.008	43.242	0.000	0.000	0.000	0.000	0.000	0.000
120	Q	120	LYS	1	0.917	0.950	43.140	-0.040	-0.040	0.000	0.000	0.000	0.000
121	Q	121	THR	0	-0.093	-0.049	46.722	0.000	0.000	0.000	0.000	0.000	0.000
122	Q	122	LYS	1	0.887	0.972	49.202	-0.040	-0.040	0.000	0.000	0.000	0.000
123	Q	123	GLU	-1	-0.883	-0.945	50.394	0.037	0.037	0.000	0.000	0.000	0.000
124	Q	124	ASN	0	-0.035	-0.001	50.179	0.003	0.003	0.000	0.000	0.000	0.000
125	Q	125	LYS	1	0.911	0.967	45.000	-0.045	-0.045	0.000	0.000	0.000	0.000
126	Q	126	GLN	0	0.022	0.002	43.887	0.006	0.006	0.000	0.000	0.000	0.000
127	Q	127	ASN	0	-0.016	-0.023	46.102	0.004	0.004	0.000	0.000	0.000	0.000
128	Q	128	GLU	-1	-0.875	-0.949	46.330	0.043	0.043	0.000	0.000	0.000	0.000
129	Q	129	ALA	0	-0.017	-0.002	42.012	0.003	0.003	0.000	0.000	0.000	0.000
130	Q	130	TYR	0	-0.054	-0.044	38.140	-0.004	-0.004	0.000	0.000	0.000	0.000
131	Q	131	VAL	0	-0.025	0.003	39.513	0.005	0.005	0.000	0.000	0.000	0.000
132	Q	132	ALA	0	0.032	0.015	36.851	-0.005	-0.005	0.000	0.000	0.000	0.000
133	Q	133	ILE	0	-0.023	-0.015	38.493	0.004	0.004	0.000	0.000	0.000	0.000
134	Q	134	TYR	0	0.041	0.040	33.228	-0.007	-0.007	0.000	0.000	0.000	0.000
135	Q	135	ILE	0	-0.044	-0.021	39.237	0.001	0.001	0.000	0.000	0.000	0.000
136	Q	136	SER	0	0.093	0.024	41.973	-0.002	-0.002	0.000	0.000	0.000	0.000
137	Q	137	GLN	0	-0.004	0.017	42.699	-0.004	-0.004	0.000	0.000	0.000	0.000
138	Q	138	SER	0	-0.019	-0.013	45.889	-0.003	-0.003	0.000	0.000	0.000	0.000
139	Q	139	ASP	-1	-0.859	-0.974	47.313	0.027	0.027	0.000	0.000	0.000	0.000
140	Q	140	ILE	0	-0.051	-0.008	46.093	0.001	0.001	0.000	0.000	0.000	0.000
141	Q	141	LEU	0	-0.034	-0.014	50.286	-0.002	-0.002	0.000	0.000	0.000	0.000
142	Q	142	HIS	0	-0.001	-0.002	48.548	0.000	0.000	0.000	0.000	0.000	0.000
143	Q	143	LEU	0	-0.024	0.005	53.832	-0.001	-0.001	0.000	0.000	0.000	0.000
144	Q	144	SER	0	0.016	0.005	55.215	0.000	0.000	0.000	0.000	0.000	0.000
145	Q	145	ALA	0	0.068	0.006	55.230	0.001	0.001	0.000	0.000	0.000	0.000
146	Q	146	ASP	-1	-0.913	-0.949	56.778	0.008	0.008	0.000	0.000	0.000	0.000
147	Q	147	LYS	1	0.857	0.921	59.179	-0.011	-0.011	0.000	0.000	0.000	0.000
148	Q	148	ALA	0	-0.040	0.005	54.838	0.001	0.001	0.000	0.000	0.000	0.000
149	Q	149	PRO	0	0.016	0.015	55.502	0.000	0.000	0.000	0.000	0.000	0.000
150	Q	150	VAL	0	0.021	0.023	54.650	0.000	0.000	0.000	0.000	0.000	0.000
151	Q	151	ASP	-1	-0.744	-0.876	50.722	0.027	0.027	0.000	0.000	0.000	0.000
152	Q	152	LYS	1	0.933	0.948	54.077	-0.030	-0.030	0.000	0.000	0.000	0.000
153	Q	153	LEU	0	-0.073	-0.024	50.114	0.000	0.000	0.000	0.000	0.000	0.000
154	Q	154	GLY	0	0.055	0.029	53.840	0.000	0.000	0.000	0.000	0.000	0.000
155	Q	155	LYS	1	0.787	0.901	47.826	-0.028	-0.028	0.000	0.000	0.000	0.000
156	Q	156	PRO	0	0.032	0.005	50.679	0.001	0.001	0.000	0.000	0.000	0.000
157	Q	157	LEU	0	-0.046	-0.007	50.344	0.002	0.002	0.000	0.000	0.000	0.000
158	Q	158	LEU	0	-0.030	-0.018	46.549	-0.002	-0.002	0.000	0.000	0.000	0.000
159	Q	159	THR	0	0.007	-0.007	50.797	0.001	0.001	0.000	0.000	0.000	0.000
160	Q	160	LEU	0	-0.025	-0.013	47.838	-0.001	-0.001	0.000	0.000	0.000	0.000
161	Q	161	LYS	1	0.940	0.962	51.959	-0.019	-0.019	0.000	0.000	0.000	0.000
162	Q	162	ASP	-1	-0.859	-0.937	53.030	0.026	0.026	0.000	0.000	0.000	0.000
163	Q	163	LYS	1	0.839	0.915	53.360	-0.031	-0.031	0.000	0.000	0.000	0.000
164	Q	164	SER	0	0.074	0.051	49.170	0.000	0.000	0.000	0.000	0.000	0.000
165	Q	165	ILE	0	-0.030	-0.013	46.065	0.001	0.001	0.000	0.000	0.000	0.000
166	Q	166	SER	0	-0.080	-0.037	46.507	0.002	0.002	0.000	0.000	0.000	0.000
167	Q	167	LEU	0	-0.002	0.012	39.737	0.002	0.002	0.000	0.000	0.000	0.000
168	Q	168	GLU	-1	-0.899	-0.952	39.361	0.054	0.054	0.000	0.000	0.000	0.000
169	Q	169	ASN	0	-0.034	-0.012	34.474	0.011	0.011	0.000	0.000	0.000	0.000
170	Q	170	ILE	0	-0.036	-0.017	36.442	-0.002	-0.002	0.000	0.000	0.000	0.000
171	Q	171	SER	0	0.126	0.040	33.046	-0.003	-0.003	0.000	0.000	0.000	0.000
172	Q	172	ARG	1	0.754	0.886	32.751	-0.054	-0.054	0.000	0.000	0.000	0.000
173	Q	173	PHE	0	0.002	-0.001	34.700	-0.005	-0.005	0.000	0.000	0.000	0.000
174	Q	174	VAL	0	-0.003	0.003	36.087	0.007	0.007	0.000	0.000	0.000	0.000
175	Q	175	HIS	0	0.045	0.066	38.003	-0.001	-0.001	0.000	0.000	0.000	0.000
176	Q	176	VAL	0	0.011	0.004	38.535	0.002	0.002	0.000	0.000	0.000	0.000
177	Q	177	SER	0	-0.071	-0.056	37.630	0.004	0.004	0.000	0.000	0.000	0.000
178	Q	178	GLY	0	0.030	0.014	34.513	0.006	0.006	0.000	0.000	0.000	0.000
179	Q	179	VAL	0	-0.009	0.001	31.781	-0.005	-0.005	0.000	0.000	0.000	0.000
180	Q	180	TYR	0	-0.015	-0.025	32.405	0.014	0.014	0.000	0.000	0.000	0.000
181	Q	181	ARG	1	0.926	0.962	26.396	-0.151	-0.151	0.000	0.000	0.000	0.000
182	Q	182	TYR	0	-0.005	-0.004	33.309	0.003	0.003	0.000	0.000	0.000	0.000
183	Q	183	SER	0	-0.104	-0.103	33.217	0.001	0.001	0.000	0.000	0.000	0.000
184	Q	184	ASN	0	-0.129	-0.220	34.235	-0.001	-0.001	0.000	0.000	0.000	0.000
185	Q	185	GLY	0	0.177	0.083	36.621	0.000	0.000	0.000	0.000	0.000	0.000
186	Q	186	ARG	1	0.951	1.170	37.618	-0.076	-0.076	0.000	0.000	0.000	0.000
187	Q	187	LEU	0	0.044	0.031	37.149	-0.003	-0.003	0.000	0.000	0.000	0.000
188	Q	188	ILE	0	0.027	0.037	35.514	0.002	0.002	0.000	0.000	0.000	0.000
189	Q	189	LYS	1	0.937	0.945	32.496	-0.127	-0.127	0.000	0.000	0.000	0.000
190	Q	190	ASN	0	-0.059	-0.019	28.187	0.012	0.012	0.000	0.000	0.000	0.000
191	Q	191	ALA	-1	-0.862	-0.883	26.746	0.168	0.168	0.000	0.000	0.000	0.000

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