FMO DATABASE

FMODB ID: 2LNNR

Calculation Name: 1UEB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UEB

Chain ID: A

ChEMBL ID:

UniProt ID: Q76G20

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1705955.819451
FMO2-HF: Nuclear repulsion	1634598.45368
FMO2-HF: Total energy	-71357.365771
FMO2-MP2: Total energy	-71564.043869

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-23.162	-20.018	18.493	-7.778	-13.86	-0.069

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.010

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	3	SER	0	-0.053	-0.027	3.801	-0.275	2.623	-0.022	-1.552	-1.323	0.008
4	A	4	VAL	0	0.068	0.029	6.237	-0.198	-0.198	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.004	-0.015	8.614	0.074	0.074	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.933	-0.961	8.325	-1.586	-1.586	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.038	0.003	8.532	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.839	0.902	10.796	1.008	1.008	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.003	13.566	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.038	0.028	15.128	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.053	-0.035	8.591	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.961	0.991	10.118	0.826	0.826	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.011	0.003	6.438	-0.447	-0.447	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.992	1.016	7.043	-1.239	-1.239	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.074	-0.026	6.670	0.211	0.211	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.904	-0.952	8.636	0.290	0.290	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.033	-0.018	10.012	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.010	0.008	11.750	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.043	0.026	11.284	0.062	0.062	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.037	-0.033	11.218	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.860	-0.939	11.933	-0.538	-0.538	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.065	-0.014	12.191	0.085	0.085	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.021	-0.023	14.026	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.925	-0.964	17.052	-0.203	-0.203	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.012	-0.007	13.169	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.003	0.011	16.789	0.032	0.032	0.000	0.000	0.000	0.000
27	A	27	HIS	0	0.023	0.029	16.094	0.022	0.022	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.023	0.001	17.493	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.931	0.966	19.153	0.136	0.136	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.028	0.031	21.437	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.009	0.004	24.812	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.969	0.962	24.850	0.046	0.046	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.014	0.014	22.964	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.016	-0.006	18.577	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.022	-0.020	16.450	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.921	0.963	15.180	0.083	0.083	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.021	0.016	12.283	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.001	0.012	14.229	0.037	0.037	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.000	-0.008	13.229	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	40	LYS	1	1.017	1.024	15.359	0.204	0.204	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.012	-0.009	10.580	-0.059	-0.059	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.933	0.975	15.915	0.340	0.340	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.001	-0.002	16.153	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.020	0.008	13.532	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.828	-0.893	17.198	0.108	0.108	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.028	-0.019	19.389	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.018	0.001	21.592	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.034	-0.007	19.309	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.023	-0.020	18.721	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.002	0.000	14.236	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.928	-0.959	16.460	-0.176	-0.176	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.909	0.946	8.512	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.001	-0.006	14.502	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.013	0.013	8.863	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.056	-0.049	11.486	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.039	-0.041	10.788	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.014	0.007	10.234	-0.092	-0.092	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.864	-0.918	6.954	0.165	0.165	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.937	0.961	2.487	-1.746	-0.458	1.154	-0.616	-1.827	0.004
60	A	60	LEU	0	-0.009	-0.003	3.274	-1.124	0.071	0.210	-0.303	-1.102	-0.002
61	A	61	GLU	-1	-0.869	-0.947	2.408	-0.631	1.744	7.288	-4.449	-5.215	-0.023
62	A	62	ASP	-1	-0.891	-0.935	1.891	-17.685	-22.530	9.864	-0.843	-4.176	-0.056
63	A	63	ILE	0	-0.008	-0.004	4.504	0.280	0.513	-0.001	-0.015	-0.217	0.000
64	A	64	TYR	0	-0.013	-0.011	7.129	-0.288	-0.288	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.023	-0.027	9.709	0.203	0.203	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.904	-0.937	13.235	-0.400	-0.400	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.027	-0.008	16.269	0.036	0.036	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.826	0.913	18.593	0.159	0.159	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.920	-0.961	22.665	-0.143	-0.143	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.010	-0.002	24.337	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.014	-0.009	27.968	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.045	-0.033	31.720	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.018	-0.013	33.247	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.037	0.016	35.347	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.067	-0.022	35.427	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.890	-0.957	34.948	0.023	0.023	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.002	0.007	35.359	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.943	-0.978	33.607	0.022	0.022	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.978	-0.992	30.162	0.045	0.045	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.080	-0.038	31.031	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.038	0.033	30.506	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.001	-0.012	28.317	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.002	0.015	29.858	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.788	-0.887	24.055	-0.143	-0.143	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.044	-0.035	27.458	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.954	-0.959	24.499	-0.170	-0.170	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.097	-0.088	23.090	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.058	-0.031	26.519	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.868	-0.906	23.326	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.011	-0.012	27.576	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.005	-0.011	22.845	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.013	0.025	27.482	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.003	-0.013	25.512	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.053	0.030	25.925	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ARG	1	1.038	1.000	28.248	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.049	-0.017	27.992	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.786	0.884	20.341	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.007	0.000	25.449	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.052	-0.028	26.374	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.069	0.023	29.101	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.013	0.005	31.992	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.951	-0.975	33.429	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.014	0.004	35.806	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.020	-0.010	30.051	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.904	0.923	36.094	0.054	0.054	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.930	-0.974	37.285	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.011	-0.010	36.770	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.032	0.044	34.274	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.015	0.015	30.023	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.067	-0.033	28.362	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.009	0.008	23.815	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.016	0.010	22.883	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.912	-0.956	17.766	-0.264	-0.264	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.012	-0.011	17.474	0.054	0.054	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.003	-0.010	9.748	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.954	-0.988	12.656	0.486	0.486	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.019	-0.011	14.741	0.031	0.031	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.013	0.012	17.876	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.037	0.020	18.732	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.061	-0.024	15.807	0.032	0.032	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.890	0.943	19.964	0.090	0.090	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.032	0.036	22.331	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.041	-0.028	24.143	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.015	0.031	26.753	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.027	0.008	29.668	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.013	-0.011	31.098	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.002	0.014	32.492	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.010	0.014	34.979	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.933	-0.985	37.542	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.008	0.006	39.374	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.905	0.954	43.010	0.039	0.039	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.012	0.019	46.614	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.049	-0.031	48.285	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.937	-0.963	50.768	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.019	-0.002	51.616	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.021	0.005	53.839	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.016	0.010	57.027	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.012	0.012	59.100	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.023	-0.021	58.560	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.900	0.960	59.422	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.054	0.022	56.345	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.862	-0.939	53.435	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.027	-0.001	54.559	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.007	-0.018	57.419	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.021	-0.026	58.985	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.001	0.025	55.063	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.020	0.000	53.936	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.070	-0.035	50.417	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.813	0.905	51.866	0.030	0.030	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.011	0.023	49.673	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.017	-0.006	48.473	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.035	0.025	47.265	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.005	-0.015	42.358	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.865	-0.953	43.246	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.015	-0.015	39.669	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.028	-0.007	42.167	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.007	0.018	40.739	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.015	-0.010	42.807	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.018	0.017	42.138	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.018	-0.017	45.072	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.004	-0.003	46.692	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.006	-0.002	48.676	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.010	-0.006	51.872	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.046	-0.030	51.520	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.009	0.017	50.002	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.835	-0.924	53.239	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.007	-0.012	53.145	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.030	-0.015	52.093	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.907	-0.956	50.575	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.005	-0.004	45.058	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.030	-0.017	44.034	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.895	0.939	41.067	0.070	0.070	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.016	0.001	38.293	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.824	-0.906	34.815	-0.092	-0.092	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.018	-0.041	32.618	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.861	0.932	26.438	0.128	0.128	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.025	-0.026	32.539	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.026	0.018	35.685	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.951	-0.970	37.848	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.026	0.008	40.509	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.000	-0.006	39.379	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.015	-0.018	42.744	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.910	0.982	45.345	0.048	0.048	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.028	0.003	44.835	-0.005	-0.005	0.000	0.000	0.000	0.000

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