FMO DATABASE

FMODB ID: 5JQ5Z

Calculation Name: 1UXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UXO

Chain ID: A

ChEMBL ID:

UniProt ID: P96671

Base Structure: X-ray

Registration Date: 2023-09-23

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2149649.055697
FMO2-HF: Nuclear repulsion	2076854.239327
FMO2-HF: Total energy	-72794.816371
FMO2-MP2: Total energy	-73011.660367

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-6.935	-2.878	0.466	-1.825	-2.698	-0.011

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.022

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	4	GLN	0	-0.017	-0.002	2.741	-5.219	-2.312	0.459	-1.544	-1.822	-0.010
4	A	5	VAL	0	-0.011	0.000	5.237	0.812	0.830	-0.001	-0.003	-0.014	0.000
5	A	6	TYR	0	0.015	-0.013	8.782	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.030	-0.021	11.626	0.146	0.146	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.014	0.011	14.912	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.017	0.011	18.182	0.028	0.028	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.075	0.030	21.577	0.004	0.004	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.022	0.001	25.133	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.875	0.951	28.564	0.179	0.179	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.003	0.006	24.976	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.042	0.021	23.238	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.040	-0.014	18.523	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.066	-0.039	20.008	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.041	-0.016	22.518	0.009	0.009	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.047	0.023	22.552	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.036	0.022	18.236	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.024	0.003	17.760	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.015	-0.003	16.867	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.004	0.004	17.209	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.034	0.014	14.226	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.964	0.986	12.015	0.878	0.878	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.932	0.956	12.455	0.316	0.316	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.845	0.940	14.535	0.126	0.126	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.040	0.014	9.858	0.069	0.069	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.022	0.024	9.955	0.034	0.034	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.055	-0.025	11.054	0.065	0.065	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.809	-0.849	10.584	0.053	0.053	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.050	-0.023	7.956	0.191	0.191	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.088	-0.047	5.787	-0.106	-0.106	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.029	-0.011	4.167	0.249	0.356	-0.001	-0.008	-0.098	0.000
33	A	34	ALA	0	0.009	-0.007	6.028	-0.150	-0.150	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.873	-0.914	8.661	-1.802	-1.802	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.045	-0.014	11.323	0.050	0.050	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.014	0.004	13.514	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.001	-0.015	16.610	0.093	0.093	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.007	0.007	18.959	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.016	0.010	22.699	0.021	0.021	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.005	-0.003	25.936	0.016	0.016	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.060	0.038	26.414	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.004	-0.021	28.341	0.014	0.014	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.061	-0.032	31.696	0.013	0.013	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.011	0.017	28.516	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.866	0.921	29.307	0.202	0.202	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.021	0.007	26.535	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.896	-0.967	26.770	-0.247	-0.247	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.849	-0.913	26.643	-0.276	-0.276	0.000	0.000	0.000	0.000
49	A	50	TRP	0	-0.050	-0.048	23.692	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.022	-0.020	22.185	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.861	-0.917	21.776	-0.351	-0.351	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.059	-0.036	19.526	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.021	-0.017	17.413	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.051	-0.018	16.867	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.030	-0.014	17.533	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.021	-0.016	12.324	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	58	GLN	0	0.029	0.037	12.407	-0.154	-0.154	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.042	-0.030	11.767	-0.073	-0.073	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.046	-0.023	8.061	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.029	0.002	7.830	-0.450	-0.450	0.000	0.000	0.000	0.000
61	A	62	HIS	0	0.001	-0.002	3.647	0.876	1.465	0.005	-0.190	-0.404	-0.001
62	A	63	GLU	-1	-0.879	-0.950	6.359	0.368	0.368	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.071	-0.031	3.749	-0.389	0.047	0.004	-0.080	-0.360	0.000
64	A	65	THR	0	0.003	-0.002	5.890	-1.347	-1.347	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.015	-0.006	7.660	0.505	0.505	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.014	0.010	11.005	-0.209	-0.209	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.000	0.004	13.681	0.128	0.128	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.020	0.012	15.984	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	70	HIS	0	-0.005	-0.011	19.229	0.021	0.021	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.028	0.000	22.467	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.011	-0.002	25.379	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.041	0.018	21.934	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.093	-0.020	21.789	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.014	0.015	23.163	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.028	0.019	22.797	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.008	-0.005	17.814	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.022	-0.005	20.411	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.832	0.895	22.672	0.168	0.168	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.002	0.008	15.826	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.029	-0.026	16.226	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.812	-0.882	19.634	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.019	0.009	22.491	0.026	0.026	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.026	0.017	14.930	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.012	0.000	18.650	0.072	0.072	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.011	-0.008	13.119	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.933	0.957	9.929	0.033	0.033	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.002	-0.012	11.779	0.088	0.088	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.007	0.028	12.955	-0.089	-0.089	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.046	0.016	10.582	0.050	0.050	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.026	0.025	9.893	0.176	0.176	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.035	-0.040	10.734	0.120	0.120	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.008	0.008	13.732	-0.148	-0.148	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.045	-0.023	16.102	0.073	0.073	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.007	-0.013	18.484	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.018	0.002	20.448	0.036	0.036	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.034	0.006	23.131	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.058	0.022	25.505	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.026	-0.016	26.154	0.021	0.021	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.052	0.022	28.117	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.866	0.939	30.132	0.082	0.082	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.007	-0.012	33.529	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.043	0.014	31.502	0.008	0.008	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.018	-0.002	35.845	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.023	-0.015	37.432	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.026	-0.015	33.042	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.076	0.041	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.072	-0.022	34.379	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.001	-0.003	30.863	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.817	-0.904	32.781	-0.124	-0.124	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.822	-0.896	31.948	-0.182	-0.182	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.013	-0.016	26.201	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.072	-0.027	29.440	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.034	0.006	31.756	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.029	0.013	33.023	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.013	-0.020	32.636	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.003	0.014	26.314	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.892	-0.954	26.494	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.013	-0.018	25.677	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.023	0.003	24.855	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.880	0.951	19.453	0.168	0.168	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.020	-0.007	20.932	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.034	-0.016	19.961	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.937	-0.975	19.646	0.054	0.054	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.030	-0.021	16.885	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.033	-0.016	14.843	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.942	0.990	12.987	-0.637	-0.637	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.077	-0.033	13.465	0.051	0.051	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.882	0.936	16.689	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.013	0.010	19.419	0.033	0.033	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.015	0.018	21.432	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.006	0.006	21.012	0.023	0.023	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.006	-0.002	24.846	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.027	0.021	28.237	0.017	0.017	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.903	0.954	31.007	0.043	0.043	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.842	-0.943	34.504	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.715	-0.838	30.859	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.081	-0.045	34.152	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.068	-0.027	32.447	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.032	-0.013	29.524	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.016	0.020	32.722	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.087	0.029	31.020	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.043	-0.034	32.902	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.023	-0.004	32.645	0.007	0.007	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.009	0.000	28.635	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.907	0.959	29.367	0.022	0.022	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.900	-0.947	31.236	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.055	0.034	25.630	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.030	-0.030	26.623	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.037	-0.022	27.467	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.020	-0.007	29.118	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.003	-0.005	22.463	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.925	-0.952	24.005	0.063	0.063	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.030	0.003	23.166	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.008	-0.002	22.861	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.016	-0.012	24.425	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.042	-0.026	21.972	0.021	0.021	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.903	-0.955	26.928	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.024	-0.008	27.291	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.010	-0.009	30.369	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	HIS	0	-0.045	-0.038	33.395	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.014	0.002	30.395	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.031	0.045	30.365	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.074	-0.064	28.877	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.047	-0.032	25.542	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.010	0.007	26.166	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.803	-0.919	27.102	-0.221	-0.221	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.932	-0.964	28.568	-0.148	-0.148	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.922	-0.957	31.160	-0.123	-0.123	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.001	0.004	30.572	0.010	0.010	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.035	-0.010	25.914	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	THR	0	0.018	-0.003	24.631	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.092	-0.051	22.062	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.027	0.010	21.131	0.014	0.014	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.015	-0.003	20.493	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.062	0.043	20.210	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.032	0.018	16.831	0.015	0.015	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.093	-0.093	13.359	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.870	-0.944	15.820	0.013	0.013	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.040	-0.020	17.603	0.050	0.050	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.011	0.016	11.432	0.037	0.037	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.020	0.003	12.771	0.062	0.062	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.074	-0.045	13.529	0.133	0.133	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.013	-0.031	12.766	0.103	0.103	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.018	-0.007	9.339	0.118	0.118	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.059	-0.004	10.742	0.224	0.224	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.910	0.968	12.022	-0.202	-0.202	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)