FMO DATABASE

FMODB ID: 9RR82

Calculation Name: 2OI8-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OI8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KXS8

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2126468.653027
FMO2-HF: Nuclear repulsion	2047334.31566
FMO2-HF: Total energy	-79134.337367
FMO2-MP2: Total energy	-79366.692772

3D Structure Molmil

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.
26.46	28.724	0.245	-0.946	-1.561	-0.003

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 : 1 / q_Mulliken : 0.908 / q_NPA : 0.934

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	1.032	1.006	3.756	25.267	26.283	-0.011	-0.497	-0.507	0.000
5	A	12	ARG	1	0.949	0.964	2.472	51.591	52.839	0.256	-0.449	-1.054	-0.003
4	A	11	GLU	-1	-0.891	-0.934	6.238	-28.586	-28.586	0.000	0.000	0.000	0.000
6	A	13	TYR	0	0.110	0.053	5.739	0.076	0.076	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.906	0.960	8.561	25.397	25.397	0.000	0.000	0.000	0.000
8	A	15	THR	0	-0.023	-0.024	6.469	2.843	2.843	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.032	0.024	9.355	-0.233	-0.233	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.027	0.031	11.579	1.517	1.517	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.901	0.951	8.544	29.207	29.207	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.006	0.015	13.473	0.845	0.845	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.774	-0.873	15.140	-14.078	-14.078	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.084	-0.050	16.967	1.040	1.040	0.000	0.000	0.000	0.000
15	A	22	LYS	1	0.852	0.904	14.414	20.577	20.577	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.847	-0.908	19.315	-15.016	-15.016	0.000	0.000	0.000	0.000
17	A	24	HIS	1	0.741	0.813	21.263	14.489	14.489	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.016	-0.014	22.441	0.649	0.649	0.000	0.000	0.000	0.000
19	A	26	TRP	0	0.072	0.031	20.951	0.831	0.831	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.806	-0.873	25.306	-11.338	-11.338	0.000	0.000	0.000	0.000
21	A	28	GLN	0	-0.009	0.003	26.872	0.724	0.724	0.000	0.000	0.000	0.000
22	A	29	ILE	0	-0.004	-0.003	25.615	0.388	0.388	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.009	0.007	29.293	0.341	0.341	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.081	-0.051	31.174	0.375	0.375	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.042	-0.024	32.551	0.320	0.320	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.048	0.048	32.555	0.218	0.218	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.025	-0.007	29.536	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	35	SER	0	-0.093	-0.045	29.873	0.350	0.350	0.000	0.000	0.000	0.000
29	A	36	ALA	0	0.024	0.013	31.574	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.032	0.007	24.720	-0.070	-0.070	0.000	0.000	0.000	0.000
31	A	38	SER	0	0.014	-0.008	28.016	-0.098	-0.098	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.049	0.020	22.245	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	40	ASN	0	0.015	-0.008	25.423	-0.492	-0.492	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.024	0.006	28.112	0.127	0.127	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.016	0.018	21.965	0.084	0.084	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.009	-0.010	24.097	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.957	0.979	25.091	9.572	9.572	0.000	0.000	0.000	0.000
38	A	45	ARG	1	0.856	0.920	25.897	11.860	11.860	0.000	0.000	0.000	0.000
39	A	46	MET	0	-0.030	-0.004	18.920	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.009	0.024	24.159	-0.222	-0.222	0.000	0.000	0.000	0.000
41	A	48	MET	0	-0.041	-0.013	19.238	-0.240	-0.240	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.001	-0.002	24.179	0.403	0.403	0.000	0.000	0.000	0.000
43	A	50	GLY	0	0.077	0.019	24.368	-0.477	-0.477	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.015	0.001	24.297	-0.412	-0.412	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.004	-0.002	20.465	-0.445	-0.445	0.000	0.000	0.000	0.000
46	A	53	LEU	0	0.027	0.011	19.429	-0.926	-0.926	0.000	0.000	0.000	0.000
47	A	54	TYR	0	0.023	0.015	19.652	-0.585	-0.585	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.838	0.930	17.435	14.202	14.202	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.090	-0.053	12.920	-2.194	-2.194	0.000	0.000	0.000	0.000
50	A	57	PHE	0	0.058	0.017	15.628	-1.171	-1.171	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.900	-0.934	18.423	-12.908	-12.908	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.008	-0.014	21.090	0.590	0.590	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.791	0.878	22.816	10.239	10.239	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.767	-0.879	24.368	-11.480	-11.480	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.818	-0.884	18.507	-16.527	-16.527	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.038	-0.018	19.754	-0.600	-0.600	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.015	-0.008	20.875	-0.210	-0.210	0.000	0.000	0.000	0.000
58	A	65	THR	0	0.038	0.018	19.610	0.145	0.145	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.867	-0.926	15.383	-19.466	-19.466	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.046	-0.012	18.290	-0.442	-0.442	0.000	0.000	0.000	0.000
61	A	68	ILE	0	0.037	0.021	20.770	0.116	0.116	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.768	0.857	15.527	17.550	17.550	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.813	-0.883	15.938	-19.868	-19.868	0.000	0.000	0.000	0.000
64	A	71	ALA	0	-0.013	0.008	18.554	0.158	0.158	0.000	0.000	0.000	0.000
65	A	72	TYR	0	0.045	0.008	21.532	0.336	0.336	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.884	0.942	14.643	19.868	19.868	0.000	0.000	0.000	0.000
67	A	74	SER	0	0.034	0.011	19.250	0.277	0.277	0.000	0.000	0.000	0.000
68	A	75	GLN	0	0.000	0.008	20.906	0.801	0.801	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.021	0.004	20.759	0.353	0.353	0.000	0.000	0.000	0.000
70	A	77	ASP	-1	-0.878	-0.935	17.629	-17.250	-17.250	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.049	-0.012	20.906	0.272	0.272	0.000	0.000	0.000	0.000
72	A	79	LEU	0	0.013	-0.006	24.366	0.368	0.368	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.783	0.865	18.639	15.901	15.901	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.034	-0.004	22.862	0.105	0.105	0.000	0.000	0.000	0.000
75	A	82	ALA	0	-0.009	0.000	24.282	0.283	0.283	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.030	0.009	26.418	0.303	0.303	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.036	-0.012	23.728	0.190	0.190	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.074	-0.037	25.784	0.050	0.050	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.021	-0.009	28.552	0.375	0.375	0.000	0.000	0.000	0.000
80	A	87	ALA	0	-0.049	-0.014	30.687	0.390	0.390	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.765	-0.891	32.343	-8.739	-8.739	0.000	0.000	0.000	0.000
82	A	89	LEU	0	0.016	-0.001	34.138	-0.216	-0.216	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.040	0.011	35.746	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.005	0.016	33.474	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	92	LEU	0	0.020	-0.003	29.926	-0.207	-0.207	0.000	0.000	0.000	0.000
86	A	93	ALA	0	0.012	0.017	31.645	-0.200	-0.200	0.000	0.000	0.000	0.000
87	A	94	HIS	1	0.749	0.838	33.959	8.564	8.564	0.000	0.000	0.000	0.000
88	A	95	ALA	0	0.014	0.020	28.257	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.017	-0.004	29.175	-0.319	-0.319	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.809	0.866	30.691	8.301	8.301	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.004	-0.003	29.936	0.038	0.038	0.000	0.000	0.000	0.000
92	A	99	TRP	0	0.009	-0.010	23.729	0.256	0.256	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.000	-0.004	28.130	-0.186	-0.186	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.038	-0.027	30.826	0.099	0.099	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.890	-0.913	26.099	-11.938	-11.938	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.839	-0.921	25.743	-11.996	-11.996	0.000	0.000	0.000	0.000
97	A	104	PRO	0	0.061	0.019	28.763	-0.084	-0.084	0.000	0.000	0.000	0.000
98	A	105	GLN	0	-0.031	-0.007	28.343	0.092	0.092	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.762	0.869	22.925	12.450	12.450	0.000	0.000	0.000	0.000
100	A	107	TYR	0	0.012	0.022	26.587	-0.128	-0.128	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.011	-0.029	29.375	0.055	0.055	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.070	-0.021	24.534	0.138	0.138	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.068	-0.023	24.603	-0.193	-0.193	0.000	0.000	0.000	0.000
104	A	111	PHE	0	-0.051	-0.032	28.706	0.205	0.205	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.013	0.023	32.296	0.348	0.348	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.035	-0.027	34.292	0.075	0.075	0.000	0.000	0.000	0.000
107	A	114	PRO	0	0.023	0.019	32.740	-0.255	-0.255	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.030	0.011	28.867	0.208	0.208	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.026	0.005	32.030	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.004	-0.006	32.878	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	118	TYR	0	-0.050	-0.032	23.675	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.919	0.951	28.533	10.427	10.427	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.023	0.017	25.678	-0.280	-0.280	0.000	0.000	0.000	0.000
114	A	121	PRO	0	0.008	0.009	21.716	0.340	0.340	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.861	-0.926	24.322	-11.696	-11.696	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.808	-0.903	19.677	-15.325	-15.325	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.037	-0.026	20.908	-0.415	-0.415	0.000	0.000	0.000	0.000
118	A	125	THR	0	-0.010	-0.017	23.357	0.313	0.313	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.986	-0.980	20.894	-14.104	-14.104	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.060	-0.034	18.035	-0.239	-0.239	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.006	0.003	21.728	0.029	0.029	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.008	-0.003	25.156	0.382	0.382	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.762	-0.871	20.885	-14.196	-14.196	0.000	0.000	0.000	0.000
124	A	131	THR	0	0.000	-0.011	23.941	0.288	0.288	0.000	0.000	0.000	0.000
125	A	132	MET	0	-0.013	-0.012	25.878	0.437	0.437	0.000	0.000	0.000	0.000
126	A	133	ALA	0	-0.010	0.012	26.060	0.411	0.411	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.029	0.017	24.985	0.297	0.297	0.000	0.000	0.000	0.000
128	A	135	ILE	0	-0.034	-0.006	27.951	0.354	0.354	0.000	0.000	0.000	0.000
129	A	136	VAL	0	0.012	-0.002	31.321	0.348	0.348	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.889	-0.932	28.071	-10.567	-10.567	0.000	0.000	0.000	0.000
131	A	138	ALA	0	-0.002	-0.002	31.633	0.238	0.238	0.000	0.000	0.000	0.000
132	A	139	CYS	0	-0.167	-0.069	33.432	0.350	0.350	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.004	0.009	35.201	0.275	0.275	0.000	0.000	0.000	0.000
134	A	141	ALA	0	0.014	0.008	37.048	0.122	0.122	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.008	-0.005	39.358	-0.117	-0.117	0.000	0.000	0.000	0.000
136	A	143	PRO	0	0.046	0.012	39.861	0.124	0.124	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.061	-0.029	42.367	0.082	0.082	0.000	0.000	0.000	0.000
138	A	145	SER	0	-0.058	-0.029	43.554	0.169	0.169	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.867	-0.927	45.158	-6.449	-6.449	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.062	-0.035	46.063	-0.152	-0.152	0.000	0.000	0.000	0.000
141	A	148	THR	0	-0.066	-0.054	44.532	0.146	0.146	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.903	-0.943	47.351	-6.389	-6.389	0.000	0.000	0.000	0.000
143	A	150	GLY	0	0.059	0.033	47.911	-0.136	-0.136	0.000	0.000	0.000	0.000
144	A	151	ALA	0	-0.040	-0.039	48.487	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	152	PHE	0	-0.025	-0.021	40.875	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.782	-0.905	43.499	-7.369	-7.369	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.051	0.020	43.824	-0.119	-0.119	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.035	-0.005	42.099	0.093	0.093	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.001	-0.012	39.103	-0.144	-0.144	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.864	-0.888	39.870	-7.629	-7.629	0.000	0.000	0.000	0.000
151	A	158	THR	0	-0.031	-0.019	40.628	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	159	HIS	0	-0.116	-0.043	38.754	-0.104	-0.104	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.905	0.966	35.600	8.419	8.419	0.000	0.000	0.000	0.000
154	A	161	GLN	0	-0.027	-0.030	32.945	-0.286	-0.286	0.000	0.000	0.000	0.000
155	A	162	TRP	0	-0.013	0.001	30.360	-0.439	-0.439	0.000	0.000	0.000	0.000
156	A	163	ALA	0	0.023	0.002	28.438	0.145	0.145	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.015	0.001	29.480	-0.138	-0.138	0.000	0.000	0.000	0.000
158	A	165	ASP	-1	-0.878	-0.936	31.239	-9.066	-9.066	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.832	0.897	30.091	10.032	10.032	0.000	0.000	0.000	0.000
160	A	167	PRO	0	-0.021	0.012	32.217	0.078	0.078	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.007	0.002	35.559	0.235	0.235	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.079	0.033	37.340	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	170	SER	0	0.007	-0.047	39.593	-0.243	-0.243	0.000	0.000	0.000	0.000
164	A	171	SER	0	0.080	0.062	40.368	-0.069	-0.069	0.000	0.000	0.000	0.000
165	A	172	ALA	0	-0.034	-0.005	37.032	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.036	0.020	34.625	-0.178	-0.178	0.000	0.000	0.000	0.000
167	A	174	HIS	1	0.877	0.935	37.261	7.319	7.319	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.955	0.984	38.926	7.607	7.607	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.095	0.030	34.138	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.014	-0.006	35.550	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	178	SER	0	-0.035	-0.002	37.475	0.049	0.049	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.033	0.009	32.803	0.033	0.033	0.000	0.000	0.000	0.000
173	A	180	TRP	0	0.020	-0.003	28.606	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	181	SER	0	-0.050	-0.052	35.399	0.031	0.031	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.933	0.980	38.453	7.210	7.210	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.010	0.010	36.007	0.038	0.038	0.000	0.000	0.000	0.000
177	A	184	HIS	1	0.885	0.932	30.838	9.786	9.786	0.000	0.000	0.000	0.000
178	A	185	GLY	0	0.028	0.045	36.198	0.003	0.003	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.001	0.001	39.724	0.037	0.037	0.000	0.000	0.000	0.000
180	A	187	LEU	0	0.008	0.006	33.619	0.001	0.001	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.050	-0.044	36.308	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.011	0.010	37.489	0.071	0.071	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.776	-0.830	38.579	-8.020	-8.020	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.004	0.006	33.490	0.036	0.036	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.036	-0.007	37.572	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	193	GLY	0	0.008	0.017	39.806	0.194	0.194	0.000	0.000	0.000	0.000
187	A	194	GLN	0	-0.048	-0.031	42.505	0.345	0.345	0.000	0.000	0.000	0.000
188	A	195	PHE	0	0.046	0.003	42.687	0.154	0.154	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.042	-0.028	44.927	0.071	0.071	0.000	0.000	0.000	0.000
190	A	197	GLY	0	-0.037	-0.020	47.152	0.090	0.090	0.000	0.000	0.000	0.000
191	A	198	MET	0	-0.024	-0.006	49.259	0.124	0.124	0.000	0.000	0.000	0.000
192	A	199	GLY	0	-0.043	-0.012	50.340	0.082	0.082	0.000	0.000	0.000	0.000
193	A	200	PHE	0	-0.037	-0.010	46.333	0.023	0.023	0.000	0.000	0.000	0.000
194	A	201	ASP	-1	-0.825	-0.917	44.406	-7.331	-7.331	0.000	0.000	0.000	0.000
195	A	202	SER	0	0.001	-0.035	41.554	0.080	0.080	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.005	0.001	41.156	-0.144	-0.144	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.012	-0.011	42.126	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	205	LEU	0	0.000	0.012	44.371	0.058	0.058	0.000	0.000	0.000	0.000
199	A	206	PHE	0	0.013	0.003	35.854	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.820	-0.913	40.275	-7.991	-7.991	0.000	0.000	0.000	0.000
201	A	208	ALA	0	-0.058	-0.006	43.053	0.082	0.082	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.859	-0.945	42.471	-7.148	-7.148	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.061	-0.026	38.413	-0.076	-0.076	0.000	0.000	0.000	0.000
204	A	211	LYS	1	0.856	0.906	41.677	7.043	7.043	0.000	0.000	0.000	0.000
205	A	212	ASP	-1	-0.906	-0.944	44.791	-6.670	-6.670	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.034	-0.008	38.678	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	214	LEU	0	-0.091	-0.040	40.180	-0.105	-0.105	0.000	0.000	0.000	0.000
208	A	215	GLY	0	-0.102	-0.055	42.774	0.082	0.082	0.000	0.000	0.000	0.000
209	A	216	PRO	-1	-0.918	-0.934	45.062	-6.419	-6.419	0.000	0.000	0.000	0.000

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