FMO DATABASE

FMODB ID: M31LZ

Calculation Name: 4EYY-Q-Xray372

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: 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	OptHSide
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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1850651.623995
FMO2-HF: Nuclear repulsion	1776535.096811
FMO2-HF: Total energy	-74116.527184
FMO2-MP2: Total energy	-74337.183503

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.
0.654	2.197	0.001	-0.616	-0.929	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 : 0.003 / q_NPA : -0.010

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	-0.910	-0.958	3.801	1.378	2.921	0.001	-0.616	-0.929	0.003
4	Q	4	GLN	0	0.011	0.015	5.874	0.481	0.481	0.000	0.000	0.000	0.000
5	Q	5	LEU	0	0.013	-0.005	7.144	0.477	0.477	0.000	0.000	0.000	0.000
6	Q	6	SER	0	-0.056	-0.066	9.645	-0.234	-0.234	0.000	0.000	0.000	0.000
7	Q	7	ASP	-1	-0.778	-0.892	12.011	0.643	0.643	0.000	0.000	0.000	0.000
8	Q	8	GLU	-1	-0.773	-0.858	12.979	0.814	0.814	0.000	0.000	0.000	0.000
9	Q	9	GLN	0	0.012	0.019	6.463	-0.314	-0.314	0.000	0.000	0.000	0.000
10	Q	10	LYS	1	0.816	0.898	11.980	-0.781	-0.781	0.000	0.000	0.000	0.000
11	Q	11	GLU	-1	-0.883	-0.943	14.211	0.425	0.425	0.000	0.000	0.000	0.000
12	Q	12	THR	0	-0.036	-0.028	13.402	-0.073	-0.073	0.000	0.000	0.000	0.000
13	Q	13	ILE	0	-0.030	-0.012	10.480	-0.060	-0.060	0.000	0.000	0.000	0.000
14	Q	14	LEU	0	-0.013	-0.006	15.013	-0.086	-0.086	0.000	0.000	0.000	0.000
15	Q	15	LYN	0	0.041	0.043	18.408	-0.069	-0.069	0.000	0.000	0.000	0.000
16	Q	16	ALA	0	0.016	0.017	16.803	-0.052	-0.052	0.000	0.000	0.000	0.000
17	Q	17	LEU	0	-0.032	-0.021	17.031	-0.061	-0.061	0.000	0.000	0.000	0.000
18	Q	18	ASN	0	-0.006	-0.033	20.228	-0.051	-0.051	0.000	0.000	0.000	0.000
19	Q	19	ASP	-1	-0.783	-0.862	21.999	0.274	0.274	0.000	0.000	0.000	0.000
20	Q	20	ALA	0	0.005	-0.002	20.974	-0.031	-0.031	0.000	0.000	0.000	0.000
21	Q	21	ILE	0	-0.095	-0.060	23.116	-0.031	-0.031	0.000	0.000	0.000	0.000
22	Q	22	GLU	-1	-0.996	-0.996	25.661	0.189	0.189	0.000	0.000	0.000	0.000
23	Q	23	LYS	1	0.891	0.947	23.340	-0.290	-0.290	0.000	0.000	0.000	0.000
24	Q	24	GLY	0	-0.026	-0.002	26.873	-0.013	-0.013	0.000	0.000	0.000	0.000
25	Q	25	PRO	0	0.021	0.012	27.510	-0.009	-0.009	0.000	0.000	0.000	0.000
26	Q	26	TRP	0	-0.076	-0.059	24.169	-0.015	-0.015	0.000	0.000	0.000	0.000
27	Q	27	ASP	-1	-0.838	-0.902	30.475	0.136	0.136	0.000	0.000	0.000	0.000
28	Q	28	LYS	1	0.879	0.921	33.483	-0.140	-0.140	0.000	0.000	0.000	0.000
29	Q	29	SER	0	0.019	0.002	33.363	-0.008	-0.008	0.000	0.000	0.000	0.000
30	Q	30	ASN	0	-0.004	-0.005	34.187	0.012	0.012	0.000	0.000	0.000	0.000
31	Q	31	PHE	0	0.060	0.037	27.539	0.007	0.007	0.000	0.000	0.000	0.000
32	Q	32	LEU	0	0.042	0.012	28.199	0.010	0.010	0.000	0.000	0.000	0.000
33	Q	33	ARG	1	1.005	1.011	29.406	-0.111	-0.111	0.000	0.000	0.000	0.000
34	Q	34	VAL	0	-0.034	-0.013	28.902	0.011	0.011	0.000	0.000	0.000	0.000
35	Q	35	ILE	0	-0.037	-0.020	24.382	0.016	0.016	0.000	0.000	0.000	0.000
36	Q	36	GLY	0	0.067	0.031	25.615	0.021	0.021	0.000	0.000	0.000	0.000
37	Q	37	LYS	1	0.923	0.956	26.977	-0.156	-0.156	0.000	0.000	0.000	0.000
38	Q	38	LYS	1	0.974	1.004	22.139	-0.230	-0.230	0.000	0.000	0.000	0.000
39	Q	39	LEU	0	0.053	0.018	21.543	0.026	0.026	0.000	0.000	0.000	0.000
40	Q	40	ILE	0	-0.017	0.007	22.926	0.028	0.028	0.000	0.000	0.000	0.000
41	Q	41	ALA	0	0.019	0.008	24.592	0.011	0.011	0.000	0.000	0.000	0.000
42	Q	42	ILE	0	-0.041	-0.019	18.158	0.016	0.016	0.000	0.000	0.000	0.000
43	Q	43	ARG	1	0.934	0.950	19.729	-0.285	-0.285	0.000	0.000	0.000	0.000
44	Q	44	ASP	-1	-0.832	-0.890	20.957	0.295	0.295	0.000	0.000	0.000	0.000
45	Q	45	ARG	1	0.985	0.978	18.645	-0.341	-0.341	0.000	0.000	0.000	0.000
46	Q	46	PHE	0	-0.020	-0.008	13.324	-0.005	-0.005	0.000	0.000	0.000	0.000
47	Q	47	LEU	0	0.054	0.021	18.006	0.019	0.019	0.000	0.000	0.000	0.000
48	Q	48	LYS	1	0.803	0.888	20.552	-0.298	-0.298	0.000	0.000	0.000	0.000
49	Q	49	ARG	1	0.901	0.950	15.171	-0.515	-0.515	0.000	0.000	0.000	0.000
50	Q	50	ILE	0	0.026	0.015	15.456	-0.018	-0.018	0.000	0.000	0.000	0.000
51	Q	51	GLY	0	0.000	0.014	18.022	-0.024	-0.024	0.000	0.000	0.000	0.000
52	Q	52	ALA	0	-0.021	-0.009	20.560	-0.030	-0.030	0.000	0.000	0.000	0.000
53	Q	53	ALA	0	-0.037	-0.010	17.731	-0.023	-0.023	0.000	0.000	0.000	0.000
54	Q	54	SER	0	0.064	0.023	19.243	-0.028	-0.028	0.000	0.000	0.000	0.000
55	Q	55	GLN	0	0.031	0.014	22.207	-0.015	-0.015	0.000	0.000	0.000	0.000
56	Q	56	ALA	0	-0.023	-0.013	19.726	-0.024	-0.024	0.000	0.000	0.000	0.000
57	Q	57	GLN	0	-0.066	-0.034	20.100	0.006	0.006	0.000	0.000	0.000	0.000
58	Q	58	LEU	0	0.022	-0.002	21.426	-0.024	-0.024	0.000	0.000	0.000	0.000
59	Q	59	GLN	0	-0.038	-0.018	24.382	-0.020	-0.020	0.000	0.000	0.000	0.000
60	Q	60	ALA	0	-0.017	0.001	21.124	-0.018	-0.018	0.000	0.000	0.000	0.000
61	Q	61	GLU	-1	-0.838	-0.912	23.088	0.113	0.113	0.000	0.000	0.000	0.000
62	Q	62	SER	0	-0.066	-0.032	25.296	-0.014	-0.014	0.000	0.000	0.000	0.000
63	Q	63	HIS	0	0.038	0.018	25.127	-0.015	-0.015	0.000	0.000	0.000	0.000
64	Q	64	LEU	0	0.010	0.005	23.769	-0.008	-0.008	0.000	0.000	0.000	0.000
65	Q	65	ALA	0	0.000	-0.013	28.292	-0.005	-0.005	0.000	0.000	0.000	0.000
66	Q	66	ASN	0	-0.031	-0.008	31.021	-0.008	-0.008	0.000	0.000	0.000	0.000
67	Q	67	GLN	0	0.015	0.003	28.942	-0.004	-0.004	0.000	0.000	0.000	0.000
68	Q	68	ILE	0	0.003	-0.002	29.754	-0.004	-0.004	0.000	0.000	0.000	0.000
69	Q	69	ALA	0	-0.017	0.015	33.866	-0.002	-0.002	0.000	0.000	0.000	0.000
70	Q	70	LEU	0	0.039	0.020	35.986	-0.002	-0.002	0.000	0.000	0.000	0.000
71	Q	71	GLN	0	-0.083	-0.035	34.050	-0.001	-0.001	0.000	0.000	0.000	0.000
72	Q	72	SER	0	-0.044	-0.035	37.456	0.000	0.000	0.000	0.000	0.000	0.000
73	Q	73	GLY	0	-0.007	0.016	39.844	0.002	0.002	0.000	0.000	0.000	0.000
74	Q	74	GLN	0	-0.056	-0.034	37.364	0.007	0.007	0.000	0.000	0.000	0.000
75	Q	75	GLN	0	0.015	0.000	39.462	-0.005	-0.005	0.000	0.000	0.000	0.000
76	Q	76	GLU	-1	-0.756	-0.839	35.089	0.064	0.064	0.000	0.000	0.000	0.000
77	Q	77	ILE	0	-0.044	-0.016	39.237	-0.003	-0.003	0.000	0.000	0.000	0.000
78	Q	78	TYR	0	-0.005	-0.028	37.162	0.004	0.004	0.000	0.000	0.000	0.000
79	Q	79	VAL	0	0.017	0.009	42.795	-0.003	-0.003	0.000	0.000	0.000	0.000
80	Q	80	SER	0	0.030	0.028	44.519	0.003	0.003	0.000	0.000	0.000	0.000
81	Q	81	LEU	0	-0.003	-0.010	43.724	-0.002	-0.002	0.000	0.000	0.000	0.000
82	Q	82	TYR	0	0.006	-0.011	47.383	0.000	0.000	0.000	0.000	0.000	0.000
83	Q	83	SER	0	0.004	0.016	47.937	-0.001	-0.001	0.000	0.000	0.000	0.000
84	Q	84	SER	0	0.008	-0.017	49.923	-0.002	-0.002	0.000	0.000	0.000	0.000
85	Q	85	ASP	-1	-0.837	-0.921	49.048	0.070	0.070	0.000	0.000	0.000	0.000
86	Q	86	GLY	0	0.033	0.021	46.845	0.003	0.003	0.000	0.000	0.000	0.000
87	Q	87	SER	0	0.027	0.013	45.067	0.003	0.003	0.000	0.000	0.000	0.000
88	Q	88	ASN	0	0.011	0.011	43.994	0.010	0.010	0.000	0.000	0.000	0.000
89	Q	89	LEU	0	-0.001	0.004	38.305	-0.001	-0.001	0.000	0.000	0.000	0.000
90	Q	90	GLN	0	-0.054	-0.037	39.658	0.007	0.007	0.000	0.000	0.000	0.000
91	Q	91	SER	0	-0.127	-0.073	43.198	-0.001	-0.001	0.000	0.000	0.000	0.000
92	Q	92	TRP	0	0.053	0.018	42.500	-0.004	-0.004	0.000	0.000	0.000	0.000
93	Q	93	GLU	-1	-0.810	-0.906	39.483	0.101	0.101	0.000	0.000	0.000	0.000
94	Q	94	LYS	1	0.873	0.929	42.842	-0.079	-0.079	0.000	0.000	0.000	0.000
95	Q	95	ILE	0	0.007	0.016	46.091	-0.003	-0.003	0.000	0.000	0.000	0.000
96	Q	96	VAL	0	0.018	0.014	41.140	-0.003	-0.003	0.000	0.000	0.000	0.000
97	Q	97	GLY	0	0.007	0.011	44.555	-0.001	-0.001	0.000	0.000	0.000	0.000
98	Q	98	SER	0	-0.100	-0.062	45.764	-0.003	-0.003	0.000	0.000	0.000	0.000
99	Q	99	LEU	0	0.062	0.032	44.067	-0.003	-0.003	0.000	0.000	0.000	0.000
100	Q	100	PRO	0	-0.045	-0.060	46.854	-0.003	-0.003	0.000	0.000	0.000	0.000
101	Q	101	ARG	1	0.992	1.046	49.481	-0.046	-0.046	0.000	0.000	0.000	0.000
102	Q	102	GLN	0	0.018	-0.015	50.511	-0.001	-0.001	0.000	0.000	0.000	0.000
103	Q	103	MET	0	-0.014	0.008	45.652	0.000	0.000	0.000	0.000	0.000	0.000
104	Q	104	ILE	0	-0.067	-0.022	49.699	-0.001	-0.001	0.000	0.000	0.000	0.000
105	Q	105	SER	0	0.058	0.032	53.048	-0.001	-0.001	0.000	0.000	0.000	0.000
106	Q	106	ARG	1	0.780	0.889	49.590	-0.048	-0.048	0.000	0.000	0.000	0.000
107	Q	107	PRO	0	0.013	0.014	50.294	-0.001	-0.001	0.000	0.000	0.000	0.000
108	Q	108	ILE	0	0.019	0.002	46.443	0.003	0.003	0.000	0.000	0.000	0.000
109	Q	109	TYR	0	-0.011	-0.040	45.178	-0.002	-0.002	0.000	0.000	0.000	0.000
110	Q	110	ALA	0	0.031	0.000	44.300	0.002	0.002	0.000	0.000	0.000	0.000
111	Q	111	ASP	-1	-0.821	-0.907	41.700	0.030	0.030	0.000	0.000	0.000	0.000
112	Q	112	GLU	-1	-0.743	-0.823	36.831	0.064	0.064	0.000	0.000	0.000	0.000
113	Q	113	GLU	-1	-0.800	-0.882	39.131	0.043	0.043	0.000	0.000	0.000	0.000
114	Q	114	ASP	-1	-0.831	-0.924	41.778	0.029	0.029	0.000	0.000	0.000	0.000
115	Q	115	ILE	0	-0.029	0.006	42.454	0.000	0.000	0.000	0.000	0.000	0.000
116	Q	116	LYS	1	0.773	0.864	40.209	-0.039	-0.039	0.000	0.000	0.000	0.000
117	Q	117	ALA	0	-0.032	-0.018	43.144	0.001	0.001	0.000	0.000	0.000	0.000
118	Q	118	ILE	0	-0.015	-0.004	45.782	0.000	0.000	0.000	0.000	0.000	0.000
119	Q	119	LEU	0	-0.002	0.011	43.260	0.000	0.000	0.000	0.000	0.000	0.000
120	Q	120	LYS	1	0.935	0.963	43.543	-0.045	-0.045	0.000	0.000	0.000	0.000
121	Q	121	THR	0	-0.084	-0.051	46.801	0.000	0.000	0.000	0.000	0.000	0.000
122	Q	122	LYS	1	0.823	0.918	49.303	-0.046	-0.046	0.000	0.000	0.000	0.000
123	Q	123	GLU	-1	-0.891	-0.948	50.424	0.042	0.042	0.000	0.000	0.000	0.000
124	Q	124	ASN	0	0.002	0.007	49.705	0.004	0.004	0.000	0.000	0.000	0.000
125	Q	125	LYS	1	0.866	0.935	45.078	-0.050	-0.050	0.000	0.000	0.000	0.000
126	Q	126	GLN	0	0.044	0.018	43.736	0.006	0.006	0.000	0.000	0.000	0.000
127	Q	127	ASN	0	-0.045	-0.028	46.110	0.005	0.005	0.000	0.000	0.000	0.000
128	Q	128	GLU	-1	-0.802	-0.890	46.559	0.048	0.048	0.000	0.000	0.000	0.000
129	Q	129	ALA	0	0.005	0.006	42.129	0.004	0.004	0.000	0.000	0.000	0.000
130	Q	130	TYR	0	-0.067	-0.062	38.465	-0.005	-0.005	0.000	0.000	0.000	0.000
131	Q	131	VAL	0	-0.012	0.006	39.520	0.006	0.006	0.000	0.000	0.000	0.000
132	Q	132	ALA	0	0.014	0.017	36.642	-0.005	-0.005	0.000	0.000	0.000	0.000
133	Q	133	ILE	0	-0.018	-0.020	38.502	0.004	0.004	0.000	0.000	0.000	0.000
134	Q	134	TYR	0	-0.012	0.013	34.166	-0.006	-0.006	0.000	0.000	0.000	0.000
135	Q	135	ILE	0	-0.032	-0.023	39.247	0.000	0.000	0.000	0.000	0.000	0.000
136	Q	136	SER	0	0.084	0.029	41.984	-0.002	-0.002	0.000	0.000	0.000	0.000
137	Q	137	GLN	0	-0.032	-0.025	42.615	-0.003	-0.003	0.000	0.000	0.000	0.000
138	Q	138	SER	0	0.015	0.024	45.881	-0.003	-0.003	0.000	0.000	0.000	0.000
139	Q	139	ASP	-1	-0.856	-0.956	47.396	0.032	0.032	0.000	0.000	0.000	0.000
140	Q	140	ILE	0	-0.048	-0.009	45.872	0.001	0.001	0.000	0.000	0.000	0.000
141	Q	141	LEU	0	-0.016	-0.011	50.299	-0.002	-0.002	0.000	0.000	0.000	0.000
142	Q	142	HIS	0	0.004	0.000	48.589	0.000	0.000	0.000	0.000	0.000	0.000
143	Q	143	LEU	0	-0.026	0.002	53.805	-0.001	-0.001	0.000	0.000	0.000	0.000
144	Q	144	SER	0	-0.029	-0.039	55.192	0.000	0.000	0.000	0.000	0.000	0.000
145	Q	145	ALA	0	0.070	0.012	55.244	0.001	0.001	0.000	0.000	0.000	0.000
146	Q	146	ASP	-1	-0.873	-0.912	56.760	0.011	0.011	0.000	0.000	0.000	0.000
147	Q	147	LYS	1	0.868	0.924	59.173	-0.014	-0.014	0.000	0.000	0.000	0.000
148	Q	148	ALA	0	-0.022	0.016	54.833	0.001	0.001	0.000	0.000	0.000	0.000
149	Q	149	PRO	0	0.012	0.009	55.722	0.000	0.000	0.000	0.000	0.000	0.000
150	Q	150	VAL	0	0.014	0.028	54.687	0.000	0.000	0.000	0.000	0.000	0.000
151	Q	151	ASP	-1	-0.700	-0.831	50.711	0.033	0.033	0.000	0.000	0.000	0.000
152	Q	152	LYS	1	0.938	0.961	54.120	-0.035	-0.035	0.000	0.000	0.000	0.000
153	Q	153	LEU	0	-0.044	-0.006	50.142	-0.001	-0.001	0.000	0.000	0.000	0.000
154	Q	154	GLY	0	0.043	0.018	53.879	0.000	0.000	0.000	0.000	0.000	0.000
155	Q	155	LYS	1	0.719	0.840	47.969	-0.034	-0.034	0.000	0.000	0.000	0.000
156	Q	156	PRO	0	0.036	0.011	50.805	0.001	0.001	0.000	0.000	0.000	0.000
157	Q	157	LEU	0	-0.051	-0.009	50.356	0.002	0.002	0.000	0.000	0.000	0.000
158	Q	158	LEU	0	-0.026	-0.018	46.623	-0.002	-0.002	0.000	0.000	0.000	0.000
159	Q	159	THR	0	-0.007	-0.009	50.801	0.002	0.002	0.000	0.000	0.000	0.000
160	Q	160	LEU	0	-0.030	-0.020	47.791	-0.001	-0.001	0.000	0.000	0.000	0.000
161	Q	161	LYS	1	0.889	0.938	51.421	-0.027	-0.027	0.000	0.000	0.000	0.000
162	Q	162	ASP	-1	-0.837	-0.932	53.039	0.032	0.032	0.000	0.000	0.000	0.000
163	Q	163	LYS	1	0.841	0.926	53.407	-0.036	-0.036	0.000	0.000	0.000	0.000
164	Q	164	SER	0	0.053	0.030	49.208	0.000	0.000	0.000	0.000	0.000	0.000
165	Q	165	ILE	0	-0.009	-0.003	46.213	0.001	0.001	0.000	0.000	0.000	0.000
166	Q	166	SER	0	-0.084	-0.040	46.514	0.002	0.002	0.000	0.000	0.000	0.000
167	Q	167	LEU	0	-0.024	-0.007	40.075	0.002	0.002	0.000	0.000	0.000	0.000
168	Q	168	GLU	-1	-0.866	-0.935	39.398	0.063	0.063	0.000	0.000	0.000	0.000
169	Q	169	ASN	0	-0.036	-0.009	34.756	0.012	0.012	0.000	0.000	0.000	0.000
170	Q	170	ILE	0	-0.041	-0.023	36.615	-0.002	-0.002	0.000	0.000	0.000	0.000
171	Q	171	SER	0	0.018	0.017	32.969	-0.001	-0.001	0.000	0.000	0.000	0.000
172	Q	172	ARG	1	0.822	0.860	32.760	-0.063	-0.063	0.000	0.000	0.000	0.000
173	Q	173	PHE	0	0.008	-0.003	34.709	-0.006	-0.006	0.000	0.000	0.000	0.000
174	Q	174	VAL	0	0.002	0.007	36.071	0.008	0.008	0.000	0.000	0.000	0.000
175	Q	175	HIS	0	0.043	0.043	38.013	0.000	0.000	0.000	0.000	0.000	0.000
176	Q	176	VAL	0	-0.009	0.003	38.545	0.002	0.002	0.000	0.000	0.000	0.000
177	Q	177	SER	0	-0.050	-0.034	37.891	0.005	0.005	0.000	0.000	0.000	0.000
178	Q	178	GLY	0	0.039	0.019	34.523	0.007	0.007	0.000	0.000	0.000	0.000
179	Q	179	VAL	0	-0.010	0.004	31.802	-0.005	-0.005	0.000	0.000	0.000	0.000
180	Q	180	TYR	0	-0.052	-0.044	32.413	0.016	0.016	0.000	0.000	0.000	0.000
181	Q	181	ARG	1	0.938	0.943	27.670	-0.161	-0.161	0.000	0.000	0.000	0.000
182	Q	182	TYR	0	0.006	0.001	33.314	0.003	0.003	0.000	0.000	0.000	0.000
183	Q	183	SER	0	-0.081	-0.080	33.237	0.001	0.001	0.000	0.000	0.000	0.000
184	Q	184	ASN	0	-0.124	-0.161	34.235	0.001	0.001	0.000	0.000	0.000	0.000
185	Q	185	GLY	0	0.197	0.052	36.622	0.000	0.000	0.000	0.000	0.000	0.000
186	Q	186	ARG	1	0.911	1.133	37.617	-0.083	-0.083	0.000	0.000	0.000	0.000
187	Q	187	LEU	0	0.024	0.019	37.185	-0.003	-0.003	0.000	0.000	0.000	0.000
188	Q	188	ILE	0	0.029	0.026	35.520	0.003	0.003	0.000	0.000	0.000	0.000
189	Q	189	LYS	1	0.941	0.959	32.355	-0.129	-0.129	0.000	0.000	0.000	0.000
190	Q	190	ASN	0	-0.030	-0.008	28.252	0.017	0.017	0.000	0.000	0.000	0.000
191	Q	191	ALA	0	0.003	0.025	25.800	-0.005	-0.005	0.000	0.000	0.000	0.000

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