FMO DATABASE

FMODB ID: VQ6N1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2158197.674185
FMO2-HF: Nuclear repulsion	2085401.641646
FMO2-HF: Total energy	-72796.032538
FMO2-MP2: Total energy	-73012.889631

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.
-4.357	-1.058	0.216	-1.342	-2.175	-0.005

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 : -0.009 / q_NPA : -0.018

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	-0.010	0.005	2.932	-3.918	-1.354	0.220	-1.258	-1.526	-0.005
4	A	5	VAL	0	-0.022	-0.015	5.085	0.647	0.668	-0.001	-0.002	-0.018	0.000
5	A	6	TYR	0	0.016	-0.012	8.728	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.021	-0.010	11.659	0.104	0.104	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.010	0.009	15.021	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.022	0.020	18.220	0.022	0.022	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.069	0.032	21.527	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.021	-0.014	25.112	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.877	0.941	28.502	0.135	0.135	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.018	0.016	25.035	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.026	0.004	23.254	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.002	-0.048	18.401	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.077	-0.050	19.845	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.019	-0.007	22.449	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.032	0.012	22.527	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.041	0.022	18.464	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.013	0.003	17.750	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.017	0.004	16.959	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	22	TRP	0	-0.014	-0.002	17.815	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.027	0.009	14.447	0.019	0.019	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.911	0.948	11.174	0.633	0.633	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.923	0.965	12.687	0.149	0.149	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.773	0.882	14.690	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.031	0.009	10.040	0.066	0.066	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.018	0.017	9.806	0.073	0.073	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.041	-0.021	11.043	0.104	0.104	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.796	-0.850	11.704	0.281	0.281	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.032	-0.015	8.529	0.174	0.174	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.105	-0.053	6.110	0.148	0.148	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.013	-0.012	4.032	0.221	0.341	-0.001	-0.010	-0.109	0.000
33	A	34	ALA	0	0.016	0.001	5.958	-0.265	-0.265	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.863	-0.906	8.669	-1.022	-1.022	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.015	-0.002	11.309	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.022	0.002	13.117	0.022	0.022	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.017	0.012	16.466	0.080	0.080	0.000	0.000	0.000	0.000
38	A	39	MET	0	0.011	0.019	18.659	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.022	0.021	22.457	0.028	0.028	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.002	-0.002	25.704	0.013	0.013	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.062	0.035	26.376	0.013	0.013	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.015	-0.016	28.414	0.010	0.010	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.070	-0.044	31.749	0.011	0.011	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.011	0.022	28.414	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.866	0.904	28.938	0.197	0.197	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.002	0.007	26.374	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.848	-0.943	26.400	-0.267	-0.267	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.851	-0.929	25.971	-0.263	-0.263	0.000	0.000	0.000	0.000
49	A	50	TRP	0	-0.049	-0.042	23.379	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.006	0.000	21.867	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.861	-0.925	21.281	-0.390	-0.390	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.073	-0.048	19.426	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.031	-0.021	17.071	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.040	-0.032	16.560	-0.098	-0.098	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.021	-0.002	17.053	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.002	0.000	11.731	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	58	GLN	0	0.015	0.025	12.112	-0.195	-0.195	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.051	-0.033	12.005	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.060	-0.034	7.819	-0.205	-0.205	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.029	0.007	7.637	-0.503	-0.503	0.000	0.000	0.000	0.000
61	A	62	HIS	0	0.022	0.011	4.257	0.851	1.208	-0.001	-0.048	-0.309	0.000
62	A	63	GLU	-1	-0.735	-0.836	6.625	-0.745	-0.745	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.051	-0.032	4.221	0.538	0.775	-0.001	-0.024	-0.213	0.000
64	A	65	THR	0	0.021	0.009	6.148	-0.926	-0.926	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.064	-0.038	7.201	0.449	0.449	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.016	0.005	10.981	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.011	0.007	13.823	0.112	0.112	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.008	0.007	16.024	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.020	-0.005	19.295	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.011	0.000	22.644	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.008	-0.008	25.396	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.053	0.029	21.908	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.106	-0.021	21.724	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.008	0.010	23.083	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.029	0.024	22.653	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.004	-0.010	17.760	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.036	-0.011	20.566	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.820	0.888	23.005	0.198	0.198	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.003	-0.005	15.958	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.022	-0.024	16.373	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.805	-0.869	20.148	-0.205	-0.205	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.017	0.002	23.102	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.023	0.011	15.070	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.006	0.003	19.121	0.050	0.050	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.019	-0.008	13.526	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.816	0.863	9.202	0.747	0.747	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.031	-0.020	11.501	0.078	0.078	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.042	0.037	13.459	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.016	0.000	10.934	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.026	0.026	9.788	0.176	0.176	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.024	-0.021	10.577	0.180	0.180	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.020	0.012	13.962	-0.126	-0.126	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.047	-0.010	16.393	0.070	0.070	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.010	0.004	18.703	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.007	-0.001	20.706	0.032	0.032	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.010	-0.041	23.431	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.048	0.018	25.387	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.039	-0.029	26.172	0.019	0.019	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.049	0.014	27.840	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.845	0.914	29.959	0.098	0.098	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.001	-0.016	33.353	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.039	0.020	31.645	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.011	-0.020	36.077	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.008	0.002	36.839	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.024	-0.019	33.117	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.010	0.004	35.680	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.075	-0.019	34.150	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.008	0.005	30.829	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.767	-0.874	32.477	-0.130	-0.130	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.820	-0.887	31.808	-0.186	-0.186	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.012	0.001	25.920	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.073	-0.033	29.347	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.020	0.009	31.803	0.010	0.010	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.023	0.011	33.496	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.005	-0.013	33.374	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.005	0.015	26.755	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.864	-0.923	26.500	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.014	-0.016	25.667	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.064	-0.020	25.097	0.006	0.006	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.858	0.920	19.755	0.333	0.333	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.026	-0.002	21.185	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.047	-0.023	20.202	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.895	-0.945	19.704	-0.138	-0.138	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.037	-0.033	17.058	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.039	-0.017	15.012	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.881	0.956	12.426	-0.340	-0.340	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.051	-0.037	13.028	0.113	0.113	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.854	0.932	16.806	0.038	0.038	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.025	0.014	19.543	0.038	0.038	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.017	0.001	21.730	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.001	0.003	20.978	0.023	0.023	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.017	0.007	24.971	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.027	0.028	28.359	0.016	0.016	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.885	0.940	31.032	0.035	0.035	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.766	-0.883	34.444	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.723	-0.808	30.933	-0.109	-0.109	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.086	-0.056	34.247	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.059	-0.025	32.279	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.018	-0.017	29.651	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.031	0.024	32.787	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.050	0.027	30.942	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.027	-0.022	33.117	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.002	-0.021	32.977	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.031	0.010	28.754	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.824	0.915	29.500	0.034	0.034	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.793	-0.868	31.556	-0.086	-0.086	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.004	0.017	25.848	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.009	-0.018	26.856	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.055	-0.024	27.588	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.052	-0.043	29.606	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.001	0.001	22.779	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.917	-0.950	24.070	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.016	0.018	23.232	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.013	-0.008	22.636	0.010	0.010	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.000	-0.002	24.364	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.047	-0.029	22.673	0.016	0.016	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.832	-0.924	27.191	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.009	0.001	27.604	0.010	0.010	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.069	-0.046	30.832	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	HIS	0	-0.030	-0.031	33.548	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.007	-0.012	30.884	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.013	0.035	30.819	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.049	-0.058	29.304	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.009	-0.012	25.878	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.001	-0.005	26.394	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.767	-0.891	27.109	-0.137	-0.137	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.945	-0.968	28.774	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.883	-0.926	31.136	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.006	0.008	30.713	0.008	0.008	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.042	-0.007	25.901	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	THR	0	0.022	-0.002	24.989	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.067	-0.043	22.218	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.021	0.008	21.649	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.001	0.001	20.762	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.080	0.044	20.122	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.017	0.011	16.995	0.005	0.005	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.036	-0.041	14.062	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.885	-0.935	16.180	0.082	0.082	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.008	-0.004	17.888	0.040	0.040	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.019	0.035	11.561	0.018	0.018	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.011	-0.013	13.113	0.060	0.060	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.062	-0.051	14.045	0.106	0.106	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.018	-0.033	13.086	0.073	0.073	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.022	0.007	9.746	0.136	0.136	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.077	-0.033	11.159	0.180	0.180	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.884	0.965	12.491	-0.157	-0.157	0.000	0.000	0.000	0.000

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