FMO DATABASE

FMODB ID: Z79YN

Calculation Name: 1DOV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DOV

Chain ID: A

ChEMBL ID:

UniProt ID: P26231

Base Structure: X-ray

Registration Date: 2025-09-02

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	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1600006.171991
FMO2-HF: Nuclear repulsion	1530040.04508
FMO2-HF: Total energy	-69966.126911
FMO2-MP2: Total energy	-70168.693349

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:82:GLU)

Summations of interaction energy for fragment #1(A:82:GLU)

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.
-42.225	-44.428	19.507	-9.055	-8.248	0.067

Interaction energy analysis for fragmet #1(A:82:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.006

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	84	GLN	0	0.040	0.022	1.761	-20.714	-23.925	18.823	-8.475	-7.137	0.071
4	A	85	PHE	0	0.102	0.056	5.064	-1.405	-1.307	-0.001	-0.011	-0.085	0.000
67	A	148	TYR	0	-0.025	-0.026	4.160	-0.410	-0.237	-0.001	-0.018	-0.153	0.000
71	A	152	VAL	0	-0.050	-0.016	2.438	-4.600	-3.863	0.686	-0.551	-0.873	-0.004
5	A	86	LEU	0	0.052	0.032	7.684	0.184	0.184	0.000	0.000	0.000	0.000
6	A	87	LYS	1	0.887	0.941	5.552	-19.204	-19.204	0.000	0.000	0.000	0.000
7	A	88	GLU	-1	-0.937	-0.969	8.667	5.711	5.711	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.826	-0.900	11.017	0.086	0.086	0.000	0.000	0.000	0.000
9	A	90	LEU	0	-0.006	-0.002	11.787	-0.333	-0.333	0.000	0.000	0.000	0.000
10	A	91	VAL	0	-0.001	0.001	12.582	-0.307	-0.307	0.000	0.000	0.000	0.000
11	A	92	VAL	0	-0.002	0.003	15.002	-0.384	-0.384	0.000	0.000	0.000	0.000
12	A	93	ALA	0	0.009	0.005	16.684	-0.277	-0.277	0.000	0.000	0.000	0.000
13	A	94	VAL	0	-0.013	-0.012	17.047	-0.229	-0.229	0.000	0.000	0.000	0.000
14	A	95	GLU	-1	-0.789	-0.869	19.180	1.696	1.696	0.000	0.000	0.000	0.000
15	A	96	ASP	-1	-0.887	-0.935	21.180	1.061	1.061	0.000	0.000	0.000	0.000
16	A	97	VAL	0	-0.028	-0.019	22.035	-0.156	-0.156	0.000	0.000	0.000	0.000
17	A	98	ARG	1	0.764	0.860	23.303	-1.706	-1.706	0.000	0.000	0.000	0.000
18	A	99	LYS	1	0.886	0.940	23.070	-1.479	-1.479	0.000	0.000	0.000	0.000
19	A	100	GLN	0	-0.007	-0.011	26.919	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	101	GLY	0	0.001	0.008	27.871	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	102	ASP	-1	-0.897	-0.946	29.073	1.120	1.120	0.000	0.000	0.000	0.000
22	A	103	LEU	0	-0.014	-0.011	31.158	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	104	MET	0	-0.044	-0.009	32.312	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	105	LYS	1	0.951	0.977	33.443	-0.971	-0.971	0.000	0.000	0.000	0.000
25	A	106	SER	0	0.030	0.012	35.323	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	107	ALA	0	-0.012	-0.002	37.295	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	108	ALA	0	-0.021	-0.025	37.614	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	109	GLY	0	0.000	0.013	39.428	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	110	GLU	-1	-0.857	-0.944	41.286	0.440	0.440	0.000	0.000	0.000	0.000
30	A	111	PHE	0	-0.063	-0.039	42.485	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	112	ALA	0	-0.033	-0.021	43.014	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	113	ASP	-1	-0.906	-0.943	44.924	0.469	0.469	0.000	0.000	0.000	0.000
33	A	114	ASP	-1	-0.888	-0.936	47.275	0.308	0.308	0.000	0.000	0.000	0.000
34	A	115	PRO	0	0.034	0.023	47.470	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	116	CYS	0	-0.043	-0.030	48.492	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	117	SER	0	-0.003	0.015	48.391	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	118	SER	0	-0.022	-0.023	47.911	0.013	0.013	0.000	0.000	0.000	0.000
38	A	119	VAL	0	0.015	0.002	46.104	0.004	0.004	0.000	0.000	0.000	0.000
39	A	120	LYS	1	0.897	0.947	44.320	-0.376	-0.376	0.000	0.000	0.000	0.000
40	A	121	ARG	1	1.004	1.017	42.927	-0.245	-0.245	0.000	0.000	0.000	0.000
41	A	122	GLY	0	0.034	0.016	42.220	0.008	0.008	0.000	0.000	0.000	0.000
42	A	123	ASN	0	-0.060	-0.028	40.396	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	124	MET	0	0.065	0.042	38.464	0.023	0.023	0.000	0.000	0.000	0.000
44	A	125	VAL	0	-0.022	-0.015	37.337	0.018	0.018	0.000	0.000	0.000	0.000
45	A	126	ARG	1	0.846	0.902	36.755	-0.331	-0.331	0.000	0.000	0.000	0.000
46	A	127	ALA	0	0.058	0.038	34.096	0.008	0.008	0.000	0.000	0.000	0.000
47	A	128	ALA	0	0.046	0.012	32.632	0.041	0.041	0.000	0.000	0.000	0.000
48	A	129	ARG	1	0.917	0.963	32.022	-0.253	-0.253	0.000	0.000	0.000	0.000
49	A	130	ALA	0	0.037	0.037	30.306	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	131	LEU	0	0.036	0.011	27.160	0.038	0.038	0.000	0.000	0.000	0.000
51	A	132	LEU	0	0.001	0.003	27.097	0.057	0.057	0.000	0.000	0.000	0.000
52	A	133	SER	0	-0.025	-0.016	26.742	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	134	ALA	0	0.007	0.009	23.833	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	135	VAL	0	0.012	-0.006	22.401	0.094	0.094	0.000	0.000	0.000	0.000
55	A	136	THR	0	-0.033	-0.029	22.203	0.036	0.036	0.000	0.000	0.000	0.000
56	A	137	ARG	1	0.849	0.915	16.565	-0.932	-0.932	0.000	0.000	0.000	0.000
57	A	138	LEU	0	0.001	-0.006	16.964	0.031	0.031	0.000	0.000	0.000	0.000
58	A	139	LEU	0	-0.022	-0.018	17.259	0.131	0.131	0.000	0.000	0.000	0.000
59	A	140	ILE	0	0.019	0.012	17.701	0.004	0.004	0.000	0.000	0.000	0.000
60	A	141	LEU	0	-0.001	0.006	12.280	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	142	ALA	0	-0.011	-0.005	12.996	0.166	0.166	0.000	0.000	0.000	0.000
62	A	143	ASP	-1	-0.800	-0.878	12.989	0.234	0.234	0.000	0.000	0.000	0.000
63	A	144	MET	0	0.024	0.008	12.335	-0.252	-0.252	0.000	0.000	0.000	0.000
64	A	145	ALA	0	-0.020	-0.005	8.970	-0.643	-0.643	0.000	0.000	0.000	0.000
65	A	146	ASP	-1	-0.835	-0.914	8.652	2.545	2.545	0.000	0.000	0.000	0.000
66	A	147	VAL	0	0.035	0.022	10.590	-0.392	-0.392	0.000	0.000	0.000	0.000
68	A	149	LYS	1	0.769	0.868	5.709	-4.568	-4.568	0.000	0.000	0.000	0.000
69	A	150	LEU	0	-0.017	-0.012	6.774	-1.234	-1.234	0.000	0.000	0.000	0.000
70	A	151	LEU	0	0.026	0.003	9.025	-0.963	-0.963	0.000	0.000	0.000	0.000
72	A	153	GLN	0	-0.064	-0.051	5.847	-0.952	-0.952	0.000	0.000	0.000	0.000
73	A	154	LEU	0	-0.017	-0.012	7.847	0.556	0.556	0.000	0.000	0.000	0.000
74	A	155	LYS	1	0.993	1.000	7.363	8.933	8.933	0.000	0.000	0.000	0.000
75	A	156	VAL	0	-0.011	0.012	6.154	0.387	0.387	0.000	0.000	0.000	0.000
76	A	157	VAL	0	-0.006	-0.002	8.818	1.226	1.226	0.000	0.000	0.000	0.000
77	A	158	GLU	-1	-0.878	-0.926	12.247	-4.477	-4.477	0.000	0.000	0.000	0.000
78	A	159	ASP	-1	-0.897	-0.954	10.339	-6.982	-6.982	0.000	0.000	0.000	0.000
79	A	160	GLY	0	-0.034	-0.019	12.869	0.545	0.545	0.000	0.000	0.000	0.000
80	A	161	ILE	0	0.000	-0.016	14.435	0.573	0.573	0.000	0.000	0.000	0.000
81	A	162	LEU	0	-0.034	-0.017	16.699	0.376	0.376	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.937	0.964	11.593	5.952	5.952	0.000	0.000	0.000	0.000
83	A	164	LEU	0	-0.037	-0.012	17.989	0.280	0.280	0.000	0.000	0.000	0.000
84	A	165	ARG	1	0.782	0.871	20.329	1.946	1.946	0.000	0.000	0.000	0.000
85	A	166	ASN	0	-0.017	-0.014	20.532	0.328	0.328	0.000	0.000	0.000	0.000
86	A	167	ALA	0	0.009	0.025	22.192	0.001	0.001	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.029	0.012	23.479	0.099	0.099	0.000	0.000	0.000	0.000
88	A	169	ASN	0	-0.021	-0.016	26.093	0.171	0.171	0.000	0.000	0.000	0.000
89	A	170	GLU	-1	-0.792	-0.902	26.306	-0.799	-0.799	0.000	0.000	0.000	0.000
90	A	171	GLN	0	-0.024	-0.006	26.815	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	172	ASP	-1	-0.819	-0.911	22.302	-1.475	-1.475	0.000	0.000	0.000	0.000
92	A	173	LEU	0	-0.025	0.005	21.873	-0.131	-0.131	0.000	0.000	0.000	0.000
93	A	174	GLY	0	0.013	0.006	22.559	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	175	ILE	0	-0.046	-0.023	18.990	0.093	0.093	0.000	0.000	0.000	0.000
95	A	176	GLN	0	0.019	-0.007	16.634	-0.312	-0.312	0.000	0.000	0.000	0.000
96	A	177	TYR	0	0.003	0.001	17.689	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	178	LYS	1	0.909	0.955	19.051	0.701	0.701	0.000	0.000	0.000	0.000
98	A	179	ALA	0	0.013	0.018	14.297	0.169	0.169	0.000	0.000	0.000	0.000
99	A	180	LEU	0	-0.005	0.005	14.299	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	181	LYS	1	0.832	0.909	15.365	0.451	0.451	0.000	0.000	0.000	0.000
101	A	182	PRO	0	0.048	0.020	14.312	0.134	0.134	0.000	0.000	0.000	0.000
102	A	183	GLU	-1	-0.798	-0.883	9.844	-2.513	-2.513	0.000	0.000	0.000	0.000
103	A	184	VAL	0	0.007	-0.003	12.620	-0.122	-0.122	0.000	0.000	0.000	0.000
104	A	185	ASP	-1	-0.814	-0.891	15.454	-0.191	-0.191	0.000	0.000	0.000	0.000
105	A	186	LYS	1	0.847	0.913	8.420	0.814	0.814	0.000	0.000	0.000	0.000
106	A	187	LEU	0	0.036	0.020	11.921	0.309	0.309	0.000	0.000	0.000	0.000
107	A	188	ASN	0	0.040	0.034	12.944	0.193	0.193	0.000	0.000	0.000	0.000
108	A	189	ILE	0	-0.008	-0.006	13.985	0.174	0.174	0.000	0.000	0.000	0.000
109	A	190	MET	0	-0.084	-0.037	7.648	0.528	0.528	0.000	0.000	0.000	0.000
110	A	191	ALA	0	0.026	0.010	13.023	0.026	0.026	0.000	0.000	0.000	0.000
111	A	192	ALA	0	-0.029	-0.024	15.718	0.055	0.055	0.000	0.000	0.000	0.000
112	A	193	LYS	1	0.951	0.985	12.968	-2.363	-2.363	0.000	0.000	0.000	0.000
113	A	194	ARG	1	0.862	0.925	14.481	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	195	GLN	0	0.016	0.022	17.295	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	196	GLN	0	-0.053	-0.035	20.255	0.050	0.050	0.000	0.000	0.000	0.000
116	A	197	GLU	-1	-0.876	-0.938	16.982	1.026	1.026	0.000	0.000	0.000	0.000
117	A	198	LEU	0	-0.039	-0.009	19.570	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	199	LYS	1	0.961	0.977	22.511	-0.239	-0.239	0.000	0.000	0.000	0.000
119	A	200	ASP	-1	-0.838	-0.924	26.065	-0.225	-0.225	0.000	0.000	0.000	0.000
120	A	201	VAL	0	-0.011	-0.015	26.789	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	202	GLY	0	0.084	0.059	27.994	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	203	ASN	0	-0.003	-0.023	23.159	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	204	ARG	1	0.838	0.932	23.415	-0.206	-0.206	0.000	0.000	0.000	0.000
124	A	205	ASP	-1	-0.866	-0.934	24.853	-0.250	-0.250	0.000	0.000	0.000	0.000
125	A	206	GLN	0	-0.042	-0.022	23.731	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	207	MET	0	-0.022	0.004	17.339	-0.184	-0.184	0.000	0.000	0.000	0.000
127	A	208	ALA	0	-0.027	-0.005	22.016	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	209	ALA	0	0.009	0.003	24.483	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	210	ALA	0	-0.021	-0.004	20.983	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	211	ARG	1	0.872	0.912	18.905	0.109	0.109	0.000	0.000	0.000	0.000
131	A	212	GLY	0	0.005	0.012	21.391	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	213	ILE	0	-0.049	-0.031	24.362	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	214	LEU	0	0.016	0.001	16.884	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	215	GLN	0	-0.045	-0.023	20.875	0.044	0.044	0.000	0.000	0.000	0.000
135	A	216	LYS	1	0.951	0.981	22.564	0.708	0.708	0.000	0.000	0.000	0.000
136	A	217	ASN	0	0.033	-0.003	24.134	0.112	0.112	0.000	0.000	0.000	0.000
137	A	218	VAL	0	0.028	0.028	19.188	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	219	PRO	0	-0.020	-0.018	22.231	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	220	ILE	0	0.029	0.028	25.155	0.003	0.003	0.000	0.000	0.000	0.000
140	A	221	LEU	0	0.039	0.023	21.744	0.012	0.012	0.000	0.000	0.000	0.000
141	A	222	TYR	0	0.022	0.038	23.717	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	223	THR	0	-0.007	-0.010	25.435	0.043	0.043	0.000	0.000	0.000	0.000
143	A	224	ALA	0	0.011	0.007	28.430	0.029	0.029	0.000	0.000	0.000	0.000
144	A	225	SER	0	-0.023	-0.057	25.683	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	226	GLN	0	-0.018	-0.012	27.834	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	227	ALA	0	0.028	0.018	29.699	0.026	0.026	0.000	0.000	0.000	0.000
147	A	228	CYS	0	-0.124	-0.059	30.024	0.009	0.009	0.000	0.000	0.000	0.000
148	A	229	LEU	0	-0.040	-0.008	27.411	0.006	0.006	0.000	0.000	0.000	0.000
149	A	230	GLN	0	-0.043	-0.020	31.974	0.056	0.056	0.000	0.000	0.000	0.000
150	A	231	HIS	0	-0.011	-0.007	35.097	0.028	0.028	0.000	0.000	0.000	0.000
151	A	232	PRO	0	0.048	0.033	34.880	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	233	ASP	-1	-0.893	-0.948	35.996	-0.752	-0.752	0.000	0.000	0.000	0.000
153	A	234	VAL	0	-0.022	-0.004	37.530	0.015	0.015	0.000	0.000	0.000	0.000
154	A	235	ALA	0	-0.008	-0.015	35.948	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	236	ALA	0	0.014	0.004	35.410	-0.047	-0.047	0.000	0.000	0.000	0.000
156	A	237	TYR	0	0.030	0.006	33.617	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	238	LYS	1	0.935	0.965	31.108	0.901	0.901	0.000	0.000	0.000	0.000
158	A	239	ALA	0	0.019	0.015	30.604	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	240	ASN	0	0.014	0.005	31.472	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	241	ARG	1	0.875	0.919	26.213	1.350	1.350	0.000	0.000	0.000	0.000
161	A	242	ASP	-1	-0.780	-0.861	26.843	-1.543	-1.543	0.000	0.000	0.000	0.000
162	A	243	LEU	0	-0.009	0.001	27.084	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	244	ILE	0	0.013	0.010	25.368	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	245	TYR	0	0.013	0.002	19.061	0.022	0.022	0.000	0.000	0.000	0.000
165	A	246	LYS	1	0.945	0.972	22.706	1.393	1.393	0.000	0.000	0.000	0.000
166	A	247	GLN	0	-0.001	-0.004	23.800	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	248	LEU	0	-0.035	0.008	19.993	0.019	0.019	0.000	0.000	0.000	0.000
168	A	249	GLN	0	0.012	-0.013	16.176	-0.119	-0.119	0.000	0.000	0.000	0.000
169	A	250	GLN	0	-0.030	-0.005	19.499	-0.107	-0.107	0.000	0.000	0.000	0.000
170	A	251	ALA	0	-0.023	-0.008	21.512	0.022	0.022	0.000	0.000	0.000	0.000
171	A	252	VAL	0	0.012	0.000	15.037	0.083	0.083	0.000	0.000	0.000	0.000
172	A	253	THR	0	-0.003	-0.022	16.834	-0.201	-0.201	0.000	0.000	0.000	0.000
173	A	254	GLY	0	-0.005	0.000	18.352	0.062	0.062	0.000	0.000	0.000	0.000
174	A	255	ILE	0	0.001	-0.010	15.237	0.157	0.157	0.000	0.000	0.000	0.000
175	A	256	SER	0	-0.017	-0.006	14.963	0.108	0.108	0.000	0.000	0.000	0.000
176	A	257	ASN	0	-0.021	-0.003	15.907	0.050	0.050	0.000	0.000	0.000	0.000
177	A	258	ALA	0	-0.014	-0.001	19.232	0.135	0.135	0.000	0.000	0.000	0.000
178	A	259	ALA	0	0.030	-0.001	15.424	0.184	0.184	0.000	0.000	0.000	0.000
179	A	260	GLN	0	-0.083	-0.062	15.392	0.087	0.087	0.000	0.000	0.000	0.000
180	A	261	ALA	0	-0.017	0.004	17.666	0.031	0.031	0.000	0.000	0.000	0.000
181	A	262	THR	-1	-0.944	-0.952	20.463	-0.115	-0.115	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:GLU)