FMO DATABASE

FMODB ID: 98NZ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2126141.293086
FMO2-HF: Nuclear repulsion	2047007.849087
FMO2-HF: Total energy	-79133.443999
FMO2-MP2: Total energy	-79366.049543

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.
-12.753	-14.938	10.526	-4.246	-4.094	0.027

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 : 0.038 / q_NPA : 0.012

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	1.055	1.017	3.930	-0.328	0.889	-0.013	-0.683	-0.520	0.001
4	A	11	GLU	-1	-0.848	-0.890	7.056	0.312	0.312	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.869	0.910	2.019	-13.026	-16.428	10.539	-3.563	-3.574	0.026
6	A	13	TYR	0	0.115	0.056	6.074	-0.369	-0.369	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.853	0.922	8.481	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	15	THR	0	-0.020	-0.024	6.053	0.320	0.320	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.052	0.023	9.079	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.025	0.038	11.883	0.070	0.070	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.921	0.962	7.951	0.175	0.175	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.005	0.009	13.260	0.041	0.041	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.750	-0.859	14.932	-0.217	-0.217	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.074	-0.039	16.686	0.040	0.040	0.000	0.000	0.000	0.000
15	A	22	LYS	1	0.828	0.880	13.700	0.230	0.230	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.861	-0.917	18.877	-0.263	-0.263	0.000	0.000	0.000	0.000
17	A	24	HIS	1	0.729	0.810	20.896	0.209	0.209	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.023	-0.014	21.963	0.018	0.018	0.000	0.000	0.000	0.000
19	A	26	TRP	0	0.101	0.051	20.473	0.028	0.028	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.803	-0.869	24.968	-0.133	-0.133	0.000	0.000	0.000	0.000
21	A	28	GLN	0	0.008	0.004	26.715	0.019	0.019	0.000	0.000	0.000	0.000
22	A	29	ILE	0	-0.021	0.008	25.136	0.012	0.012	0.000	0.000	0.000	0.000
23	A	30	ALA	0	-0.008	-0.010	28.803	0.006	0.006	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.102	-0.067	30.733	0.007	0.007	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.028	-0.023	32.051	0.005	0.005	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.037	0.039	32.155	0.008	0.008	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.051	0.004	28.768	0.003	0.003	0.000	0.000	0.000	0.000
28	A	35	SER	0	-0.047	-0.024	29.229	0.005	0.005	0.000	0.000	0.000	0.000
29	A	36	ALA	0	-0.027	0.002	31.135	0.006	0.006	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.037	0.002	24.296	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	38	SER	0	0.013	-0.013	27.644	0.011	0.011	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.053	0.020	21.658	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	40	ASN	0	0.015	-0.003	24.969	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.007	0.018	27.692	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.030	0.025	21.811	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.010	-0.003	23.923	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.958	0.975	24.901	0.034	0.034	0.000	0.000	0.000	0.000
38	A	45	ARG	1	0.855	0.923	25.993	0.131	0.131	0.000	0.000	0.000	0.000
39	A	46	MET	0	-0.058	-0.015	18.993	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.002	0.019	24.181	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	48	MET	0	-0.040	-0.009	18.634	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.012	-0.006	24.121	0.010	0.010	0.000	0.000	0.000	0.000
43	A	50	GLY	0	0.049	0.008	23.762	0.001	0.001	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.039	-0.004	23.837	0.003	0.003	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.002	0.015	20.184	0.018	0.018	0.000	0.000	0.000	0.000
46	A	53	LEU	0	0.029	0.009	18.964	0.008	0.008	0.000	0.000	0.000	0.000
47	A	54	TYR	0	0.013	-0.008	19.287	0.005	0.005	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.748	0.877	17.082	-0.149	-0.149	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.095	-0.054	12.491	0.027	0.027	0.000	0.000	0.000	0.000
50	A	57	PHE	0	0.037	0.012	15.330	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.809	-0.863	18.038	0.158	0.158	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.020	-0.004	20.429	0.001	0.001	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.848	0.898	22.061	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.781	-0.890	23.647	0.054	0.054	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.801	-0.875	17.978	0.214	0.214	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.049	-0.019	18.875	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.014	-0.007	20.130	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	65	THR	0	0.007	-0.001	19.061	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.867	-0.920	14.714	0.068	0.068	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.048	-0.010	17.734	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	68	ILE	0	0.045	0.013	20.125	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.772	0.853	15.017	-0.136	-0.136	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.804	-0.878	15.409	-0.236	-0.236	0.000	0.000	0.000	0.000
64	A	71	ALA	0	-0.015	0.002	18.021	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	72	TYR	0	0.045	0.009	21.116	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.887	0.943	14.701	0.146	0.146	0.000	0.000	0.000	0.000
67	A	74	SER	0	0.025	0.022	19.140	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	75	GLN	0	0.022	0.010	20.794	0.001	0.001	0.000	0.000	0.000	0.000
69	A	76	ALA	0	-0.018	-0.016	20.722	0.004	0.004	0.000	0.000	0.000	0.000
70	A	77	ASP	-1	-0.837	-0.907	18.232	-0.232	-0.232	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.047	-0.015	21.425	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	79	LEU	0	0.022	-0.013	24.858	0.003	0.003	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.767	0.867	18.560	0.134	0.134	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.023	-0.007	23.359	0.003	0.003	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.017	0.014	24.668	0.003	0.003	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.021	0.007	27.088	0.005	0.005	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.045	-0.017	24.156	0.005	0.005	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.067	-0.030	26.163	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.035	-0.017	28.748	0.003	0.003	0.000	0.000	0.000	0.000
80	A	87	ALA	0	-0.048	-0.005	31.071	0.006	0.006	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.778	-0.899	32.897	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	89	LEU	0	0.000	-0.022	34.709	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.005	0.008	35.891	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.045	0.024	34.040	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.015	-0.017	30.444	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	93	ALA	0	-0.004	-0.006	32.178	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	94	HIS	0	-0.062	-0.054	34.402	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.001	0.013	28.900	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.038	-0.021	29.695	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.817	0.886	31.060	0.064	0.064	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.022	0.015	30.685	0.000	0.000	0.000	0.000	0.000	0.000
92	A	99	TRP	0	0.043	0.013	23.650	0.003	0.003	0.000	0.000	0.000	0.000
93	A	100	ALA	0	-0.009	-0.016	28.399	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.057	-0.046	30.778	0.000	0.000	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.908	-0.922	26.273	-0.175	-0.175	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.835	-0.929	25.218	-0.145	-0.145	0.000	0.000	0.000	0.000
97	A	104	PRO	0	0.048	0.016	28.617	0.008	0.008	0.000	0.000	0.000	0.000
98	A	105	GLN	0	-0.024	-0.016	28.307	0.014	0.014	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.760	0.884	22.927	0.161	0.161	0.000	0.000	0.000	0.000
100	A	107	TYR	0	-0.003	0.008	26.503	0.013	0.013	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.015	-0.029	29.138	0.012	0.012	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.041	0.007	23.897	0.009	0.009	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.072	-0.025	24.023	0.011	0.011	0.000	0.000	0.000	0.000
104	A	111	PHE	0	-0.063	-0.045	28.025	0.010	0.010	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.014	0.023	31.557	0.001	0.001	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.059	-0.033	33.575	0.006	0.006	0.000	0.000	0.000	0.000
107	A	114	PRO	0	0.045	0.031	31.821	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.004	-0.002	28.236	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.034	0.008	31.370	0.009	0.009	0.000	0.000	0.000	0.000
110	A	117	GLY	0	-0.020	-0.016	32.460	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	118	TYR	0	-0.072	-0.048	23.115	0.004	0.004	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.927	0.962	28.425	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.030	0.012	24.776	0.006	0.006	0.000	0.000	0.000	0.000
114	A	121	PRO	0	0.005	0.009	20.959	0.003	0.003	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.867	-0.944	23.811	0.133	0.133	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.849	-0.919	19.303	0.173	0.173	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.022	-0.017	20.735	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	125	THR	0	0.023	0.003	22.847	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.940	-0.954	21.666	0.123	0.123	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.082	-0.031	17.166	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.017	-0.013	21.363	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.010	-0.016	24.862	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.815	-0.886	19.719	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	131	THR	0	0.004	-0.018	23.438	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	132	MET	0	-0.008	-0.006	25.592	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	133	ALA	0	-0.010	0.006	25.880	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.025	0.019	25.570	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	135	ILE	0	0.004	0.005	28.363	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	136	VAL	0	-0.006	0.000	31.372	0.001	0.001	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.871	-0.923	28.497	0.002	0.002	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.010	0.007	32.030	0.000	0.000	0.000	0.000	0.000	0.000
132	A	139	CYS	0	-0.129	-0.065	34.243	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.038	0.004	35.636	0.004	0.004	0.000	0.000	0.000	0.000
134	A	141	ALA	0	0.006	0.008	37.246	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.025	-0.031	39.413	0.002	0.002	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.031	0.007	41.851	0.001	0.001	0.000	0.000	0.000	0.000
137	A	144	PRO	0	0.001	0.001	40.585	0.001	0.001	0.000	0.000	0.000	0.000
138	A	145	SER	0	-0.048	-0.054	42.375	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.890	-0.934	43.637	0.022	0.022	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.032	-0.009	44.691	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	148	THR	0	-0.024	-0.011	45.455	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.912	-0.946	47.094	0.009	0.009	0.000	0.000	0.000	0.000
143	A	150	GLY	0	0.059	0.022	48.995	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	ALA	0	-0.035	-0.033	48.247	0.002	0.002	0.000	0.000	0.000	0.000
145	A	152	PHE	0	-0.022	-0.010	40.256	0.002	0.002	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.758	-0.904	43.320	0.014	0.014	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.016	0.012	43.725	0.003	0.003	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.022	-0.005	41.034	0.004	0.004	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.001	-0.014	38.714	0.003	0.003	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.879	-0.897	39.497	0.035	0.035	0.000	0.000	0.000	0.000
151	A	158	THR	0	-0.028	-0.012	40.570	0.005	0.005	0.000	0.000	0.000	0.000
152	A	159	HIS	0	-0.109	-0.045	38.283	0.008	0.008	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.901	0.938	35.532	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	161	GLN	0	-0.028	-0.022	32.214	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	162	TRP	0	-0.010	0.023	29.827	0.006	0.006	0.000	0.000	0.000	0.000
156	A	163	ALA	0	0.055	0.021	29.815	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.134	-0.066	30.384	0.007	0.007	0.000	0.000	0.000	0.000
158	A	165	ASP	-1	-0.874	-0.933	30.634	0.092	0.092	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.879	0.907	29.661	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	167	PRO	0	-0.033	0.019	32.698	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.015	-0.006	35.561	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.094	0.066	37.374	0.004	0.004	0.000	0.000	0.000	0.000
163	A	170	SER	0	0.014	-0.045	39.658	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	171	SER	0	0.027	0.011	40.598	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	172	ALA	0	-0.008	0.006	37.728	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.013	0.011	34.537	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	174	HIS	1	0.889	0.940	37.370	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.951	0.977	39.343	0.009	0.009	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.077	0.022	34.219	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.020	-0.008	34.846	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	178	SER	0	-0.029	-0.014	36.971	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.055	0.024	32.946	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	180	TRP	0	0.039	0.015	28.678	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	181	SER	0	-0.061	-0.050	35.285	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.810	0.881	38.024	0.016	0.016	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.024	0.014	35.986	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	184	HIS	1	0.870	0.936	31.040	0.033	0.033	0.000	0.000	0.000	0.000
178	A	185	GLY	0	0.023	0.044	36.383	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	VAL	0	0.003	0.000	39.404	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	187	LEU	0	0.009	0.012	33.598	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.072	-0.048	35.975	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.018	0.014	37.226	0.000	0.000	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.765	-0.841	38.601	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.010	0.000	33.323	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.045	-0.012	37.443	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	193	GLY	0	0.001	0.011	39.394	0.003	0.003	0.000	0.000	0.000	0.000
187	A	194	GLN	0	-0.079	-0.051	42.203	0.004	0.004	0.000	0.000	0.000	0.000
188	A	195	PHE	0	0.058	0.008	42.639	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.014	-0.012	44.632	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	197	GLY	0	-0.049	-0.018	46.750	0.003	0.003	0.000	0.000	0.000	0.000
191	A	198	MET	0	-0.013	0.004	49.011	0.002	0.002	0.000	0.000	0.000	0.000
192	A	199	GLY	0	-0.062	-0.025	49.930	0.001	0.001	0.000	0.000	0.000	0.000
193	A	200	PHE	0	-0.002	0.011	46.648	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	ASP	-1	-0.843	-0.928	44.851	-0.058	-0.058	0.000	0.000	0.000	0.000
195	A	202	SER	0	-0.002	-0.030	41.964	0.001	0.001	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.036	0.019	41.561	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.032	-0.018	42.524	0.000	0.000	0.000	0.000	0.000	0.000
198	A	205	LEU	0	0.001	0.012	44.770	0.002	0.002	0.000	0.000	0.000	0.000
199	A	206	PHE	0	0.015	0.001	36.265	0.002	0.002	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.798	-0.886	41.250	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	208	ALA	0	-0.073	-0.034	43.365	0.002	0.002	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.845	-0.924	42.717	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.004	0.008	38.854	0.003	0.003	0.000	0.000	0.000	0.000
204	A	211	LYS	1	0.824	0.889	41.941	0.046	0.046	0.000	0.000	0.000	0.000
205	A	212	ASP	-1	-0.880	-0.921	44.902	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.019	0.004	39.137	0.003	0.003	0.000	0.000	0.000	0.000
207	A	214	LEU	0	-0.064	-0.034	40.740	0.003	0.003	0.000	0.000	0.000	0.000
208	A	215	GLY	0	-0.069	-0.035	43.087	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	PRO	0	-0.023	0.012	45.154	0.002	0.002	0.000	0.000	0.000	0.000

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