FMO DATABASE

FMODB ID: LNMY9

Calculation Name: 2OI8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OI8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KXS8

Base Structure: X-ray

Registration Date: 2023-09-20

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2125527.86033
FMO2-HF: Nuclear repulsion	2046395.647571
FMO2-HF: Total energy	-79132.21276
FMO2-MP2: Total energy	-79364.841664

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:8:THR)

Summations of interaction energy for fragment #1(A:8: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.
-15.152	-12.704	2.551	-2.11	-2.891	0.013

Interaction energy analysis for fragmet #1(A:8:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.000

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	10	ARG	1	1.053	1.015	3.852	0.514	1.898	-0.010	-0.783	-0.592	0.001
4	A	11	GLU	-1	-0.921	-0.937	7.056	2.148	2.148	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.891	0.935	2.649	-14.888	-13.824	2.561	-1.327	-2.299	0.012
6	A	13	TYR	0	0.121	0.060	6.781	-0.350	-0.350	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.899	0.957	9.123	-1.593	-1.593	0.000	0.000	0.000	0.000
8	A	15	THR	0	-0.016	-0.017	6.404	0.065	0.065	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.054	0.019	9.502	-0.126	-0.126	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.023	0.039	12.325	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.944	0.967	8.480	-1.734	-1.734	0.000	0.000	0.000	0.000
12	A	19	ALA	0	-0.004	0.003	13.557	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.816	-0.905	15.237	0.197	0.197	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.097	-0.053	17.008	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	22	LYS	1	0.817	0.883	13.626	-0.646	-0.646	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.844	-0.904	19.158	0.196	0.196	0.000	0.000	0.000	0.000
17	A	24	HIS	1	0.751	0.839	21.163	-0.272	-0.272	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.019	-0.013	22.206	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	26	TRP	0	0.105	0.054	20.546	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.817	-0.879	25.158	0.164	0.164	0.000	0.000	0.000	0.000
21	A	28	GLN	0	0.011	0.007	27.301	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	29	ILE	0	-0.033	0.006	25.422	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	30	ALA	0	-0.008	-0.009	28.993	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.099	-0.070	30.902	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.034	-0.025	32.291	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.035	0.038	32.306	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.061	0.008	28.953	0.013	0.013	0.000	0.000	0.000	0.000
28	A	35	SER	0	-0.102	-0.047	29.407	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	36	ALA	0	0.017	0.021	31.322	0.005	0.005	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.037	0.002	24.851	0.005	0.005	0.000	0.000	0.000	0.000
31	A	38	SER	0	0.018	-0.007	27.993	0.016	0.016	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.062	0.012	21.665	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	40	ASN	0	0.043	0.010	25.380	0.027	0.027	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.038	0.002	28.164	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.018	0.019	22.279	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.001	0.000	24.486	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.958	0.978	25.438	-0.193	-0.193	0.000	0.000	0.000	0.000
38	A	45	ARG	1	0.893	0.945	26.423	-0.197	-0.197	0.000	0.000	0.000	0.000
39	A	46	MET	0	-0.041	-0.012	19.398	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.002	0.023	24.823	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	MET	0	-0.039	-0.010	19.393	0.009	0.009	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.012	0.000	24.717	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	50	GLY	0	0.055	0.010	24.360	0.029	0.029	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.042	-0.003	24.375	0.027	0.027	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.005	0.017	20.841	0.049	0.049	0.000	0.000	0.000	0.000
46	A	53	LEU	0	0.040	0.014	19.545	0.074	0.074	0.000	0.000	0.000	0.000
47	A	54	TYR	0	0.035	0.008	19.769	0.035	0.035	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.841	0.942	17.589	-0.637	-0.637	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.101	-0.057	13.132	0.206	0.206	0.000	0.000	0.000	0.000
50	A	57	PHE	0	0.044	0.012	15.514	0.083	0.083	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.945	-0.940	18.398	0.488	0.488	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.039	0.007	20.773	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.880	0.924	22.330	-0.254	-0.254	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.794	-0.901	23.844	0.328	0.328	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.819	-0.908	18.036	0.762	0.762	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.048	-0.016	19.011	0.032	0.032	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.016	-0.006	20.263	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	65	THR	0	0.015	0.007	18.837	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.947	-0.976	14.520	0.772	0.772	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.048	-0.009	17.757	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	68	ILE	0	0.044	0.016	20.153	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.860	0.925	14.866	-0.628	-0.628	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.835	-0.912	15.448	0.460	0.460	0.000	0.000	0.000	0.000
64	A	71	ALA	0	-0.014	-0.005	17.889	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	72	TYR	0	0.043	0.006	20.802	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.929	0.979	14.063	-0.435	-0.435	0.000	0.000	0.000	0.000
67	A	74	SER	0	0.029	0.016	18.818	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	75	GLN	0	0.021	0.014	20.514	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	76	ALA	0	-0.031	-0.019	20.478	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	77	ASP	-1	-0.875	-0.938	17.824	0.022	0.022	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.046	-0.017	21.069	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	79	LEU	0	0.030	-0.009	24.476	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.796	0.897	18.280	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.021	-0.006	23.353	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.017	0.014	24.765	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.025	0.009	27.326	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.047	-0.019	24.409	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.073	-0.037	26.406	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.038	-0.014	28.992	0.002	0.002	0.000	0.000	0.000	0.000
80	A	87	ALA	0	-0.041	0.001	31.323	0.005	0.005	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.819	-0.917	33.150	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.008	-0.034	34.634	0.003	0.003	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.023	0.024	35.626	0.006	0.006	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.049	0.027	33.970	0.003	0.003	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.009	-0.016	30.025	0.003	0.003	0.000	0.000	0.000	0.000
86	A	93	ALA	0	-0.009	-0.006	31.831	0.009	0.009	0.000	0.000	0.000	0.000
87	A	94	HIS	0	-0.062	-0.052	34.043	0.003	0.003	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.009	0.012	28.512	0.002	0.002	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.040	-0.025	29.603	0.009	0.009	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.831	0.900	30.724	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.029	0.016	30.388	0.007	0.007	0.000	0.000	0.000	0.000
92	A	99	TRP	0	0.032	0.018	23.445	0.003	0.003	0.000	0.000	0.000	0.000
93	A	100	ALA	0	-0.024	-0.020	28.163	0.013	0.013	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.067	-0.054	30.581	0.006	0.006	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.984	-0.978	26.368	0.048	0.048	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.867	-0.937	25.407	0.139	0.139	0.000	0.000	0.000	0.000
97	A	104	PRO	0	0.048	0.014	28.538	0.012	0.012	0.000	0.000	0.000	0.000
98	A	105	GLN	0	-0.028	-0.018	28.314	0.015	0.015	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.905	0.966	22.502	-0.098	-0.098	0.000	0.000	0.000	0.000
100	A	107	TYR	0	0.018	0.008	26.448	0.007	0.007	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.007	-0.031	29.009	0.004	0.004	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.043	0.005	23.823	0.006	0.006	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.069	-0.018	24.061	0.014	0.014	0.000	0.000	0.000	0.000
104	A	111	PHE	0	-0.067	-0.054	27.881	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.013	0.024	31.450	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.064	-0.035	33.482	0.001	0.001	0.000	0.000	0.000	0.000
107	A	114	PRO	0	0.062	0.043	31.778	0.010	0.010	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.002	-0.010	28.553	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.023	0.005	31.417	0.007	0.007	0.000	0.000	0.000	0.000
110	A	117	GLY	0	-0.021	-0.019	32.575	0.009	0.009	0.000	0.000	0.000	0.000
111	A	118	TYR	0	-0.074	-0.048	23.085	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.933	0.959	28.441	-0.276	-0.276	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.028	0.017	24.570	0.020	0.020	0.000	0.000	0.000	0.000
114	A	121	PRO	0	-0.001	0.008	20.843	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.871	-0.952	23.681	0.284	0.284	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.899	-0.949	19.032	0.473	0.473	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.009	-0.012	20.632	0.006	0.006	0.000	0.000	0.000	0.000
118	A	125	THR	0	0.038	0.008	22.657	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.936	-0.949	21.654	0.196	0.196	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.079	-0.031	16.941	0.002	0.002	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.027	-0.017	21.267	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.003	-0.015	24.706	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.807	-0.878	19.623	0.057	0.057	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.001	-0.026	23.394	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	132	MET	0	-0.007	-0.003	25.425	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.000	0.005	25.935	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.034	0.028	25.510	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	135	ILE	0	-0.003	0.005	28.319	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	136	VAL	0	-0.028	-0.021	31.334	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.884	-0.933	28.586	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.011	0.005	32.090	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	139	CYS	0	-0.119	-0.055	34.284	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.033	0.007	35.879	0.002	0.002	0.000	0.000	0.000	0.000
134	A	141	ALA	0	0.008	0.007	37.477	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.023	-0.026	39.651	0.002	0.002	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.029	0.007	42.101	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.005	-0.002	40.773	0.003	0.003	0.000	0.000	0.000	0.000
138	A	145	SER	0	-0.043	-0.054	42.554	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.895	-0.936	43.831	0.001	0.001	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.034	-0.010	44.866	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	THR	0	-0.016	-0.002	45.599	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.883	-0.932	47.189	0.016	0.016	0.000	0.000	0.000	0.000
143	A	150	GLY	0	0.054	0.020	49.038	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	ALA	0	-0.043	-0.036	48.313	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	PHE	0	-0.019	-0.014	40.161	0.002	0.002	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.754	-0.903	43.394	0.033	0.033	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.019	0.013	43.851	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.032	-0.010	41.061	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.006	-0.017	38.996	0.004	0.004	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.901	-0.926	39.665	0.033	0.033	0.000	0.000	0.000	0.000
151	A	158	THR	0	-0.043	-0.017	40.826	0.000	0.000	0.000	0.000	0.000	0.000
152	A	159	HIS	0	-0.111	-0.045	38.470	0.010	0.010	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.931	0.935	35.690	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	161	GLN	0	-0.019	-0.017	32.371	0.000	0.000	0.000	0.000	0.000	0.000
155	A	162	TRP	0	-0.015	0.022	29.970	0.006	0.006	0.000	0.000	0.000	0.000
156	A	163	ALA	0	0.054	0.016	29.964	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.134	-0.059	30.650	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	ASP	-1	-0.874	-0.931	30.993	0.053	0.053	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.906	0.915	29.860	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	167	PRO	0	-0.041	0.018	33.022	0.004	0.004	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.021	-0.002	35.807	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.082	0.078	37.589	0.007	0.007	0.000	0.000	0.000	0.000
163	A	170	SER	0	0.023	-0.023	39.787	0.002	0.002	0.000	0.000	0.000	0.000
164	A	171	SER	0	0.018	0.007	40.672	0.004	0.004	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.011	0.009	37.771	0.001	0.001	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.016	0.009	34.708	0.002	0.002	0.000	0.000	0.000	0.000
167	A	174	HIS	1	0.882	0.940	37.409	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.926	0.962	39.080	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.077	0.020	34.140	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.039	-0.020	34.769	0.004	0.004	0.000	0.000	0.000	0.000
171	A	178	SER	0	-0.031	-0.025	36.844	0.005	0.005	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.039	0.020	32.856	0.001	0.001	0.000	0.000	0.000	0.000
173	A	180	TRP	0	0.018	0.009	28.486	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	SER	0	-0.037	-0.030	35.028	0.002	0.002	0.000	0.000	0.000	0.000
175	A	182	ARG	1	1.001	0.995	37.732	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.050	0.030	35.772	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	HIS	1	0.866	0.941	30.845	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	185	GLY	0	0.014	0.061	36.101	0.004	0.004	0.000	0.000	0.000	0.000
179	A	186	VAL	0	0.047	0.012	39.332	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	LEU	0	0.011	0.014	33.269	0.001	0.001	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.098	-0.083	35.584	0.004	0.004	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.012	0.021	37.053	0.002	0.002	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.751	-0.810	38.277	0.038	0.038	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.022	-0.008	33.170	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.057	-0.017	37.340	0.005	0.005	0.000	0.000	0.000	0.000
186	A	193	GLY	0	-0.013	-0.007	39.320	0.000	0.000	0.000	0.000	0.000	0.000
187	A	194	GLN	0	-0.074	-0.046	42.144	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	195	PHE	0	0.051	0.011	42.554	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	196	THR	0	0.012	0.009	44.434	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	197	GLY	0	-0.049	-0.019	46.678	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	MET	0	-0.009	0.003	48.853	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	199	GLY	0	-0.065	-0.026	49.820	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	200	PHE	0	-0.002	0.013	46.418	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	201	ASP	-1	-0.853	-0.933	44.783	0.017	0.017	0.000	0.000	0.000	0.000
195	A	202	SER	0	-0.024	-0.067	41.613	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.051	0.024	41.335	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.035	-0.018	42.276	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	205	LEU	0	0.004	0.013	44.191	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	206	PHE	0	-0.001	-0.003	35.923	0.001	0.001	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.850	-0.929	40.581	0.001	0.001	0.000	0.000	0.000	0.000
201	A	208	ALA	0	-0.099	-0.042	43.015	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.891	-0.956	42.571	0.029	0.029	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.006	0.006	38.383	0.000	0.000	0.000	0.000	0.000	0.000
204	A	211	LYS	1	0.893	0.929	41.610	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	212	ASP	-1	-0.963	-0.972	44.598	0.016	0.016	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.048	-0.008	38.961	0.002	0.002	0.000	0.000	0.000	0.000
207	A	214	LEU	0	-0.057	-0.037	40.308	0.000	0.000	0.000	0.000	0.000	0.000
208	A	215	GLY	0	-0.085	-0.039	42.896	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	216	PRO	0	-0.005	0.023	44.998	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:THR)