FMO DATABASE

FMODB ID: MN64Z

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	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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2133462.361189
FMO2-HF: Nuclear repulsion	2054327.870799
FMO2-HF: Total energy	-79134.49039
FMO2-MP2: Total energy	-79366.905807

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.
-15.201	-18.132	12.394	-4.615	-4.847	0.033

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 : 0.048 / q_NPA : 0.021

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	1.016	0.994	3.930	0.188	1.182	-0.008	-0.476	-0.510	0.002
4	A	11	GLU	-1	-0.816	-0.888	6.633	0.357	0.357	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.940	0.955	2.007	-16.303	-20.228	12.402	-4.139	-4.337	0.031
6	A	13	TYR	0	0.085	0.044	5.529	-0.191	-0.191	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.830	0.900	8.234	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	15	THR	0	-0.025	-0.027	6.029	0.401	0.401	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.020	0.018	8.952	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.028	0.027	11.576	0.093	0.093	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.904	0.951	7.791	0.239	0.239	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.007	0.017	13.173	0.053	0.053	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.761	-0.870	14.832	-0.250	-0.250	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.065	-0.040	16.416	0.049	0.049	0.000	0.000	0.000	0.000
15	A	22	LYS	1	0.827	0.893	14.187	0.250	0.250	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.857	-0.916	18.940	-0.319	-0.319	0.000	0.000	0.000	0.000
17	A	24	HIS	1	0.740	0.812	20.913	0.256	0.256	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.016	-0.014	21.784	0.025	0.025	0.000	0.000	0.000	0.000
19	A	26	TRP	0	0.074	0.034	20.505	0.037	0.037	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.800	-0.864	24.829	-0.167	-0.167	0.000	0.000	0.000	0.000
21	A	28	GLN	0	0.000	0.011	26.116	0.023	0.023	0.000	0.000	0.000	0.000
22	A	29	ILE	0	-0.015	-0.006	24.957	0.012	0.012	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.004	-0.001	28.770	0.008	0.008	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.097	-0.059	30.662	0.005	0.005	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.039	-0.019	32.070	0.006	0.006	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.047	0.042	31.729	0.009	0.009	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.031	-0.004	28.875	0.002	0.002	0.000	0.000	0.000	0.000
28	A	35	SER	0	-0.029	-0.024	28.931	0.008	0.008	0.000	0.000	0.000	0.000
29	A	36	ALA	0	0.002	0.022	30.551	0.007	0.007	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.044	-0.004	23.850	0.000	0.000	0.000	0.000	0.000	0.000
31	A	38	SER	0	0.001	-0.008	27.228	0.015	0.015	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.057	0.028	21.270	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	40	ASN	0	0.016	0.001	24.527	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.007	0.012	27.204	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.025	0.019	21.316	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.006	-0.010	23.479	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.970	0.984	24.453	0.038	0.038	0.000	0.000	0.000	0.000
38	A	45	ARG	1	0.817	0.890	25.393	0.164	0.164	0.000	0.000	0.000	0.000
39	A	46	MET	0	-0.030	0.006	18.566	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.003	0.018	23.899	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	48	MET	0	-0.039	-0.004	18.371	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.016	0.000	23.785	0.012	0.012	0.000	0.000	0.000	0.000
43	A	50	GLY	0	0.047	0.007	23.663	0.003	0.003	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.023	0.002	23.701	0.002	0.002	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.002	-0.001	20.080	0.027	0.027	0.000	0.000	0.000	0.000
46	A	53	LEU	0	0.019	0.010	18.808	0.005	0.005	0.000	0.000	0.000	0.000
47	A	54	TYR	0	-0.001	-0.015	18.802	0.004	0.004	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.741	0.873	16.696	-0.187	-0.187	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.073	-0.042	12.184	0.026	0.026	0.000	0.000	0.000	0.000
50	A	57	PHE	0	0.045	0.010	14.867	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.812	-0.878	17.671	0.216	0.216	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.028	-0.002	20.341	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.788	0.885	21.977	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.773	-0.888	23.638	0.073	0.073	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.840	-0.892	18.047	0.279	0.279	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.030	-0.014	18.917	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	64	ILE	0	0.004	-0.001	20.087	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	65	THR	0	0.026	0.016	19.231	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.851	-0.912	15.024	0.104	0.104	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.046	-0.006	17.315	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	68	ILE	0	0.045	0.018	20.039	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.746	0.835	14.873	-0.170	-0.170	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.787	-0.868	15.618	-0.296	-0.296	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.005	0.015	18.259	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	72	TYR	0	0.031	0.005	21.074	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.866	0.939	14.239	0.187	0.187	0.000	0.000	0.000	0.000
67	A	74	SER	0	0.029	0.005	18.933	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	75	GLN	0	0.009	0.010	20.706	0.001	0.001	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.028	0.010	20.723	0.002	0.002	0.000	0.000	0.000	0.000
70	A	77	ASP	-1	-0.849	-0.929	18.006	-0.287	-0.287	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.050	-0.015	21.019	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	79	LEU	0	0.019	0.000	24.524	0.004	0.004	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.744	0.828	18.378	0.168	0.168	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.021	-0.002	22.801	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.017	0.014	24.179	0.004	0.004	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.028	0.018	26.496	0.005	0.005	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.043	-0.016	23.796	0.006	0.006	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.126	-0.073	25.861	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.002	-0.002	28.474	0.004	0.004	0.000	0.000	0.000	0.000
80	A	87	ALA	0	-0.064	-0.017	30.711	0.009	0.009	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.770	-0.892	32.489	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	89	LEU	0	0.005	-0.011	34.179	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.005	-0.003	35.639	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.042	0.022	33.925	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.001	-0.016	29.923	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	93	ALA	0	-0.011	0.001	31.560	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	94	HIS	0	-0.059	-0.046	33.835	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	95	ALA	0	0.013	0.018	28.409	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.031	-0.009	29.208	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.804	0.862	30.587	0.079	0.079	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.008	-0.005	29.992	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	99	TRP	0	-0.003	-0.017	23.470	0.006	0.006	0.000	0.000	0.000	0.000
93	A	100	ALA	0	-0.004	-0.009	28.069	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.032	-0.028	30.677	0.003	0.003	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.886	-0.905	26.142	-0.212	-0.212	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.814	-0.910	25.236	-0.171	-0.171	0.000	0.000	0.000	0.000
97	A	104	PRO	0	0.051	0.014	28.650	0.010	0.010	0.000	0.000	0.000	0.000
98	A	105	GLN	0	-0.017	0.000	27.934	0.018	0.018	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.730	0.850	22.626	0.197	0.197	0.000	0.000	0.000	0.000
100	A	107	TYR	0	0.007	0.021	26.244	0.013	0.013	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.008	-0.029	29.155	0.014	0.014	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.081	-0.025	23.685	0.012	0.012	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.063	-0.024	24.250	0.014	0.014	0.000	0.000	0.000	0.000
104	A	111	PHE	0	-0.058	-0.027	28.359	0.011	0.011	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.042	0.023	32.008	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.052	-0.029	33.799	0.007	0.007	0.000	0.000	0.000	0.000
107	A	114	PRO	0	0.024	0.020	32.135	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.022	0.008	27.974	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.046	0.013	31.234	0.011	0.011	0.000	0.000	0.000	0.000
110	A	117	GLY	0	-0.024	-0.015	32.192	0.001	0.001	0.000	0.000	0.000	0.000
111	A	118	TYR	0	-0.062	-0.043	23.209	0.005	0.005	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.920	0.951	28.038	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.018	0.015	24.732	0.011	0.011	0.000	0.000	0.000	0.000
114	A	121	PRO	0	0.014	0.013	21.086	0.003	0.003	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.844	-0.919	23.691	0.163	0.163	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.817	-0.893	19.420	0.211	0.211	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.026	-0.023	21.162	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	125	THR	0	-0.032	-0.029	22.669	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.928	-0.958	21.515	0.154	0.154	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.070	-0.034	17.336	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.003	0.001	21.214	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.006	-0.001	24.667	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.809	-0.875	19.348	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	131	THR	0	0.004	0.000	23.496	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	132	MET	0	-0.016	-0.014	25.431	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	133	ALA	0	-0.029	-0.003	25.871	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.056	0.022	25.120	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	135	ILE	0	-0.013	0.005	28.099	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	136	VAL	0	-0.004	-0.004	31.153	0.001	0.001	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.839	-0.888	28.654	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.005	0.005	31.887	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	139	CYS	0	-0.089	-0.034	33.661	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.051	-0.009	35.488	0.004	0.004	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.020	-0.007	37.295	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.009	-0.019	39.035	0.003	0.003	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.031	0.004	41.537	0.001	0.001	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.003	0.001	40.481	0.002	0.002	0.000	0.000	0.000	0.000
138	A	145	SER	0	-0.041	-0.049	42.113	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.898	-0.939	43.153	0.022	0.022	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.033	-0.013	44.525	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	148	THR	0	-0.014	0.006	45.435	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.924	-0.952	47.368	0.009	0.009	0.000	0.000	0.000	0.000
143	A	150	GLY	0	0.053	0.013	48.323	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	151	ALA	0	-0.045	-0.024	48.299	0.003	0.003	0.000	0.000	0.000	0.000
145	A	152	PHE	0	-0.010	-0.009	40.209	0.003	0.003	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.780	-0.911	43.392	0.015	0.015	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.030	0.014	43.774	0.003	0.003	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.025	-0.005	41.234	0.005	0.005	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.001	-0.011	38.733	0.004	0.004	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.853	-0.904	39.801	0.040	0.040	0.000	0.000	0.000	0.000
151	A	158	THR	0	-0.037	-0.014	40.819	0.005	0.005	0.000	0.000	0.000	0.000
152	A	159	HIS	0	-0.107	-0.036	38.222	0.010	0.010	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.917	0.965	35.754	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	161	GLN	0	0.007	-0.023	32.664	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	162	TRP	0	-0.025	-0.009	30.056	0.007	0.007	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.031	-0.016	29.904	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.055	-0.001	31.130	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	165	ASP	-1	-0.879	-0.950	30.644	0.107	0.107	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.764	0.856	29.316	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	167	PRO	0	0.015	0.005	32.119	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	168	ALA	0	-0.004	0.013	35.061	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.092	0.052	36.847	0.005	0.005	0.000	0.000	0.000	0.000
163	A	170	SER	0	0.003	-0.045	39.704	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	171	SER	0	0.044	0.015	40.847	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	172	ALA	0	-0.004	0.006	37.830	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.013	0.012	34.754	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	174	HIS	1	0.882	0.931	37.404	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.955	0.987	38.986	0.015	0.015	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.100	0.033	33.926	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.012	-0.007	34.767	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	178	SER	0	-0.035	-0.010	36.880	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.028	0.007	32.426	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	180	TRP	0	0.038	0.015	28.218	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	181	SER	0	-0.048	-0.052	34.948	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.796	0.877	37.895	0.023	0.023	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.010	0.012	35.602	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	184	HIS	1	0.867	0.927	30.544	0.044	0.044	0.000	0.000	0.000	0.000
178	A	185	GLY	0	0.034	0.042	35.850	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.010	-0.003	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	187	LEU	0	0.018	0.009	33.457	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.057	-0.040	36.138	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.015	0.008	37.245	0.000	0.000	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.754	-0.823	38.413	-0.071	-0.071	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.009	0.006	33.298	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.046	-0.009	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	193	GLY	0	0.016	0.020	39.364	0.004	0.004	0.000	0.000	0.000	0.000
187	A	194	GLN	0	-0.060	-0.034	42.145	0.005	0.005	0.000	0.000	0.000	0.000
188	A	195	PHE	0	0.052	0.004	42.541	0.003	0.003	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.039	-0.032	44.709	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	197	GLY	0	-0.037	-0.019	46.916	0.003	0.003	0.000	0.000	0.000	0.000
191	A	198	MET	0	-0.027	-0.003	49.182	0.002	0.002	0.000	0.000	0.000	0.000
192	A	199	GLY	0	-0.043	-0.009	50.262	0.001	0.001	0.000	0.000	0.000	0.000
193	A	200	PHE	0	-0.036	-0.015	46.216	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	201	ASP	-1	-0.825	-0.911	44.570	-0.072	-0.072	0.000	0.000	0.000	0.000
195	A	202	SER	0	0.011	-0.035	41.497	0.002	0.002	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.013	0.005	41.005	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.017	-0.010	42.059	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.016	0.005	44.626	0.003	0.003	0.000	0.000	0.000	0.000
199	A	206	PHE	0	0.017	-0.001	35.868	0.003	0.003	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.807	-0.900	40.848	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	208	ALA	0	-0.043	-0.003	43.034	0.002	0.002	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.833	-0.920	42.294	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.030	-0.006	38.222	0.003	0.003	0.000	0.000	0.000	0.000
204	A	211	LYS	1	0.796	0.875	41.636	0.058	0.058	0.000	0.000	0.000	0.000
205	A	212	ASP	-1	-0.852	-0.900	44.755	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.036	-0.005	38.455	0.004	0.004	0.000	0.000	0.000	0.000
207	A	214	LEU	0	-0.057	-0.024	40.761	0.003	0.003	0.000	0.000	0.000	0.000
208	A	215	GLY	0	-0.054	-0.021	42.844	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	PRO	0	-0.021	-0.001	44.962	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)