FMO DATABASE

FMODB ID: KQQL3

Calculation Name: 1N0W-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1N0W

Chain ID: A

ChEMBL ID:

UniProt ID: P51587

Base Structure: X-ray

Registration Date: 2025-10-06

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2443562.134482
FMO2-HF: Nuclear repulsion	2361042.377983
FMO2-HF: Total energy	-82519.756499
FMO2-MP2: Total energy	-82755.87988

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:98:GLU)

Summations of interaction energy for fragment #1(A:98: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.
-7.028	-5.445	-0.014	-0.647	-0.923	-0.002

Interaction energy analysis for fragmet #1(A:98:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.108 / q_NPA : -0.066

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	100	ILE	0	0.010	0.012	3.804	2.322	3.905	-0.014	-0.647	-0.923	-0.002
4	A	101	GLN	0	-0.034	-0.031	6.230	0.044	0.044	0.000	0.000	0.000	0.000
5	A	102	ILE	0	-0.031	-0.003	9.495	0.213	0.213	0.000	0.000	0.000	0.000
6	A	103	THR	0	-0.012	-0.027	12.679	0.243	0.243	0.000	0.000	0.000	0.000
7	A	104	THR	0	-0.034	-0.065	15.739	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	105	GLY	0	0.008	0.008	18.875	0.019	0.019	0.000	0.000	0.000	0.000
9	A	106	SER	0	-0.125	-0.077	20.763	0.083	0.083	0.000	0.000	0.000	0.000
10	A	107	LYS	1	1.029	0.995	19.733	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	108	GLU	-1	-0.845	-0.906	20.072	0.255	0.255	0.000	0.000	0.000	0.000
12	A	109	LEU	0	-0.016	-0.012	20.079	0.047	0.047	0.000	0.000	0.000	0.000
13	A	110	ASP	-1	-0.691	-0.804	16.072	-0.552	-0.552	0.000	0.000	0.000	0.000
14	A	111	LYS	1	0.799	0.878	16.192	-0.195	-0.195	0.000	0.000	0.000	0.000
15	A	112	LEU	0	-0.065	-0.025	17.812	0.115	0.115	0.000	0.000	0.000	0.000
16	A	113	LEU	0	-0.032	-0.022	15.195	0.029	0.029	0.000	0.000	0.000	0.000
17	A	114	GLN	0	-0.038	-0.010	13.049	0.278	0.278	0.000	0.000	0.000	0.000
18	A	115	GLY	0	0.005	0.006	11.783	0.375	0.375	0.000	0.000	0.000	0.000
19	A	116	GLY	0	-0.021	-0.004	12.846	-0.138	-0.138	0.000	0.000	0.000	0.000
20	A	117	ILE	0	-0.029	-0.031	13.339	0.051	0.051	0.000	0.000	0.000	0.000
21	A	118	GLU	-1	-0.824	-0.877	8.407	-1.573	-1.573	0.000	0.000	0.000	0.000
22	A	119	THR	0	-0.044	-0.024	6.523	-0.343	-0.343	0.000	0.000	0.000	0.000
23	A	120	GLY	0	-0.003	-0.006	7.088	-1.478	-1.478	0.000	0.000	0.000	0.000
24	A	121	SER	0	-0.076	-0.054	8.116	0.662	0.662	0.000	0.000	0.000	0.000
25	A	122	ILE	0	-0.027	-0.015	11.223	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	123	THR	0	0.003	0.001	14.713	0.284	0.284	0.000	0.000	0.000	0.000
27	A	124	GLU	-1	-0.791	-0.896	16.987	-0.732	-0.732	0.000	0.000	0.000	0.000
28	A	125	MET	0	-0.018	-0.010	20.686	0.136	0.136	0.000	0.000	0.000	0.000
29	A	126	PHE	0	-0.038	-0.017	23.690	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	127	GLY	0	0.049	0.005	27.095	0.043	0.043	0.000	0.000	0.000	0.000
31	A	128	GLU	-1	-0.876	-0.929	29.767	-0.397	-0.397	0.000	0.000	0.000	0.000
32	A	129	PHE	0	0.040	0.023	31.590	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	130	ARG	1	0.905	0.948	32.632	0.337	0.337	0.000	0.000	0.000	0.000
34	A	131	THR	0	-0.001	-0.015	30.167	0.014	0.014	0.000	0.000	0.000	0.000
35	A	132	GLY	0	0.074	0.026	27.860	0.031	0.031	0.000	0.000	0.000	0.000
36	A	133	LYS	1	0.884	0.960	25.380	0.530	0.530	0.000	0.000	0.000	0.000
37	A	134	THR	0	0.021	-0.011	25.053	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	135	GLN	0	-0.022	-0.006	26.496	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	136	ILE	0	0.047	0.034	21.230	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	137	CYS	0	-0.028	-0.007	21.786	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	138	HIS	0	-0.009	-0.011	22.372	-0.078	-0.078	0.000	0.000	0.000	0.000
42	A	139	THR	0	0.013	0.000	21.348	0.014	0.014	0.000	0.000	0.000	0.000
43	A	140	LEU	0	0.033	0.021	16.618	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	141	ALA	0	-0.041	-0.019	18.434	-0.167	-0.167	0.000	0.000	0.000	0.000
45	A	142	VAL	0	0.003	0.010	20.717	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	143	THR	0	-0.006	-0.026	17.055	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	144	CYS	0	-0.018	-0.014	14.551	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	145	GLN	0	-0.027	-0.020	14.414	-0.262	-0.262	0.000	0.000	0.000	0.000
49	A	146	LEU	0	-0.065	-0.005	15.826	0.083	0.083	0.000	0.000	0.000	0.000
50	A	147	PRO	0	0.031	0.002	13.783	-0.292	-0.292	0.000	0.000	0.000	0.000
51	A	148	ILE	0	0.011	0.004	7.266	0.141	0.141	0.000	0.000	0.000	0.000
52	A	149	ASP	-1	-0.941	-0.970	11.085	-0.466	-0.466	0.000	0.000	0.000	0.000
53	A	150	ARG	1	0.789	0.886	13.161	0.860	0.860	0.000	0.000	0.000	0.000
54	A	151	GLY	0	0.021	0.018	12.462	0.045	0.045	0.000	0.000	0.000	0.000
55	A	152	GLY	0	0.016	0.006	12.968	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	153	GLY	0	0.021	0.005	10.597	-0.308	-0.308	0.000	0.000	0.000	0.000
57	A	154	GLU	-1	-0.881	-0.920	10.801	-3.176	-3.176	0.000	0.000	0.000	0.000
58	A	155	GLY	0	-0.021	-0.021	12.776	-0.300	-0.300	0.000	0.000	0.000	0.000
59	A	156	LYS	1	0.947	0.982	14.502	1.797	1.797	0.000	0.000	0.000	0.000
60	A	157	ALA	0	0.040	0.016	16.598	-0.274	-0.274	0.000	0.000	0.000	0.000
61	A	158	MET	0	-0.023	0.003	19.054	0.134	0.134	0.000	0.000	0.000	0.000
62	A	159	TYR	0	-0.007	-0.027	20.844	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	160	ILE	0	0.011	0.009	22.882	0.085	0.085	0.000	0.000	0.000	0.000
64	A	161	ASP	-1	-0.770	-0.883	25.336	-0.631	-0.631	0.000	0.000	0.000	0.000
65	A	162	THR	0	-0.011	-0.031	28.503	0.003	0.003	0.000	0.000	0.000	0.000
66	A	163	GLU	-1	-0.896	-0.922	30.771	-0.480	-0.480	0.000	0.000	0.000	0.000
67	A	164	GLY	0	-0.019	-0.012	32.636	0.043	0.043	0.000	0.000	0.000	0.000
68	A	165	THR	0	-0.094	-0.058	31.160	0.024	0.024	0.000	0.000	0.000	0.000
69	A	166	PHE	0	0.059	0.031	26.037	0.013	0.013	0.000	0.000	0.000	0.000
70	A	167	ARG	1	0.805	0.889	30.035	0.557	0.557	0.000	0.000	0.000	0.000
71	A	168	PRO	0	0.081	0.037	29.574	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	169	GLU	-1	-0.827	-0.925	30.205	-0.519	-0.519	0.000	0.000	0.000	0.000
73	A	170	ARG	1	0.823	0.909	27.896	0.499	0.499	0.000	0.000	0.000	0.000
74	A	171	LEU	0	0.008	0.008	24.599	0.000	0.000	0.000	0.000	0.000	0.000
75	A	172	LEU	0	0.014	0.013	26.705	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	173	ALA	0	0.021	0.022	29.052	0.011	0.011	0.000	0.000	0.000	0.000
77	A	174	VAL	0	-0.024	-0.017	23.140	0.029	0.029	0.000	0.000	0.000	0.000
78	A	175	ALA	0	0.027	0.006	24.700	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	176	GLU	-1	-0.955	-0.965	25.764	-0.388	-0.388	0.000	0.000	0.000	0.000
80	A	177	ARG	1	0.773	0.880	23.860	0.474	0.474	0.000	0.000	0.000	0.000
81	A	178	TYR	0	-0.032	-0.015	19.787	0.035	0.035	0.000	0.000	0.000	0.000
82	A	179	GLY	0	-0.011	0.011	23.183	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	180	LEU	0	-0.048	-0.028	20.543	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	181	SER	0	-0.019	-0.020	24.612	0.074	0.074	0.000	0.000	0.000	0.000
85	A	182	GLY	0	0.040	0.004	25.981	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	183	SER	0	-0.011	-0.009	28.199	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	184	ASP	-1	-0.799	-0.886	23.772	-0.869	-0.869	0.000	0.000	0.000	0.000
88	A	185	VAL	0	-0.017	-0.004	22.468	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	186	LEU	0	-0.047	-0.026	23.968	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	187	ASP	-1	-0.907	-0.950	25.660	-0.879	-0.879	0.000	0.000	0.000	0.000
91	A	188	ASN	0	-0.087	-0.045	20.247	-0.174	-0.174	0.000	0.000	0.000	0.000
92	A	189	VAL	0	-0.043	-0.024	20.924	-0.158	-0.158	0.000	0.000	0.000	0.000
93	A	190	ALA	0	0.033	0.037	22.493	0.108	0.108	0.000	0.000	0.000	0.000
94	A	191	TYR	0	-0.045	-0.053	24.138	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	192	ALA	0	0.002	0.000	26.815	0.033	0.033	0.000	0.000	0.000	0.000
96	A	193	ARG	1	0.857	0.952	28.176	0.529	0.529	0.000	0.000	0.000	0.000
97	A	194	ALA	0	0.005	-0.001	28.808	0.003	0.003	0.000	0.000	0.000	0.000
98	A	195	PHE	0	-0.020	-0.026	30.834	0.043	0.043	0.000	0.000	0.000	0.000
99	A	196	ASN	0	-0.004	-0.005	33.078	0.017	0.017	0.000	0.000	0.000	0.000
100	A	197	THR	0	0.085	0.039	30.816	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	198	ASP	-1	-0.857	-0.912	29.915	-0.612	-0.612	0.000	0.000	0.000	0.000
102	A	199	HIS	0	-0.003	0.004	30.066	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	200	GLN	0	-0.008	-0.019	25.861	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	201	THR	0	0.009	-0.005	25.572	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	202	GLN	0	0.006	0.010	25.444	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	203	LEU	0	0.021	0.002	25.335	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	204	LEU	0	0.008	0.009	20.498	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	205	TYR	0	-0.016	-0.004	21.274	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	206	GLN	0	-0.046	-0.021	22.967	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	207	ALA	0	0.018	0.008	19.539	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	208	SER	0	-0.045	-0.038	18.264	-0.136	-0.136	0.000	0.000	0.000	0.000
112	A	209	ALA	0	0.018	0.013	18.832	-0.126	-0.126	0.000	0.000	0.000	0.000
113	A	210	MET	0	0.011	0.000	20.364	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	211	MET	0	-0.040	-0.016	14.919	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	212	VAL	0	-0.033	-0.002	15.354	-0.284	-0.284	0.000	0.000	0.000	0.000
116	A	213	GLU	-1	-0.969	-0.973	17.544	-1.318	-1.318	0.000	0.000	0.000	0.000
117	A	214	SER	0	-0.063	-0.037	17.709	0.156	0.156	0.000	0.000	0.000	0.000
118	A	215	ARG	1	0.907	0.956	8.671	5.319	5.319	0.000	0.000	0.000	0.000
119	A	216	TYR	0	-0.024	-0.016	14.340	0.362	0.362	0.000	0.000	0.000	0.000
120	A	217	ALA	0	-0.011	0.004	11.866	-0.617	-0.617	0.000	0.000	0.000	0.000
121	A	218	LEU	0	-0.025	-0.008	12.722	-0.200	-0.200	0.000	0.000	0.000	0.000
122	A	219	LEU	0	-0.005	0.005	15.367	0.194	0.194	0.000	0.000	0.000	0.000
123	A	220	ILE	0	-0.005	0.000	17.661	0.032	0.032	0.000	0.000	0.000	0.000
124	A	221	VAL	0	-0.024	-0.014	20.635	0.047	0.047	0.000	0.000	0.000	0.000
125	A	222	ASP	-1	-0.741	-0.834	23.235	-0.628	-0.628	0.000	0.000	0.000	0.000
126	A	223	SER	0	0.026	0.008	26.293	0.031	0.031	0.000	0.000	0.000	0.000
127	A	224	ALA	0	0.029	0.006	24.049	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	225	THR	0	-0.016	-0.036	26.103	0.008	0.008	0.000	0.000	0.000	0.000
129	A	226	ALA	0	-0.003	0.010	29.381	0.043	0.043	0.000	0.000	0.000	0.000
130	A	227	LEU	0	0.001	-0.002	31.170	0.043	0.043	0.000	0.000	0.000	0.000
131	A	228	TYR	0	-0.012	-0.027	28.501	0.018	0.018	0.000	0.000	0.000	0.000
132	A	229	ARG	1	0.955	0.989	33.455	0.377	0.377	0.000	0.000	0.000	0.000
133	A	237	GLU	-1	-0.862	-0.967	36.822	-0.333	-0.333	0.000	0.000	0.000	0.000
134	A	238	LEU	0	-0.020	0.013	36.044	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	239	SER	0	0.063	0.024	35.604	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	240	ALA	0	0.037	0.021	34.496	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	241	ARG	1	0.859	0.938	33.283	0.347	0.347	0.000	0.000	0.000	0.000
138	A	242	GLN	0	0.008	0.002	31.240	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	243	MET	0	-0.002	0.005	29.541	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	244	HIS	0	-0.035	-0.002	28.803	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	245	LEU	0	0.052	0.028	26.293	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	246	ALA	0	0.017	0.003	25.352	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	247	ARG	1	0.871	0.933	22.194	0.881	0.881	0.000	0.000	0.000	0.000
144	A	248	PHE	0	0.039	0.023	23.439	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	249	LEU	0	0.028	0.006	21.261	-0.120	-0.120	0.000	0.000	0.000	0.000
146	A	250	ARG	1	0.930	0.958	19.444	0.619	0.619	0.000	0.000	0.000	0.000
147	A	251	MET	0	-0.070	-0.020	18.651	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	252	LEU	0	0.032	0.012	17.829	-0.167	-0.167	0.000	0.000	0.000	0.000
149	A	253	LEU	0	0.016	0.014	13.472	-0.191	-0.191	0.000	0.000	0.000	0.000
150	A	254	ARG	1	0.751	0.861	12.127	2.300	2.300	0.000	0.000	0.000	0.000
151	A	255	LEU	0	-0.002	-0.006	13.922	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	256	ALA	0	0.013	0.010	11.261	-0.373	-0.373	0.000	0.000	0.000	0.000
153	A	257	ASP	-1	-0.876	-0.945	9.316	-3.721	-3.721	0.000	0.000	0.000	0.000
154	A	258	GLU	-1	-0.913	-0.929	8.971	-3.756	-3.756	0.000	0.000	0.000	0.000
155	A	259	PHE	0	-0.011	-0.018	10.500	-0.239	-0.239	0.000	0.000	0.000	0.000
156	A	260	GLY	0	0.016	0.029	7.156	-0.590	-0.590	0.000	0.000	0.000	0.000
157	A	261	VAL	0	-0.029	-0.014	7.840	-0.242	-0.242	0.000	0.000	0.000	0.000
158	A	262	ALA	0	0.045	0.030	10.772	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	263	VAL	0	-0.015	-0.008	12.331	0.334	0.334	0.000	0.000	0.000	0.000
160	A	264	VAL	0	0.007	0.011	15.307	0.216	0.216	0.000	0.000	0.000	0.000
161	A	265	ILE	0	-0.002	-0.011	18.194	0.086	0.086	0.000	0.000	0.000	0.000
162	A	266	THR	0	0.011	0.002	21.258	0.087	0.087	0.000	0.000	0.000	0.000
163	A	267	ASN	0	-0.015	0.016	23.142	0.040	0.040	0.000	0.000	0.000	0.000
164	A	293	ALA	0	0.080	0.049	21.261	0.083	0.083	0.000	0.000	0.000	0.000
165	A	294	HIS	0	-0.042	-0.030	14.550	0.005	0.005	0.000	0.000	0.000	0.000
166	A	295	ALA	0	-0.029	-0.020	16.980	0.023	0.023	0.000	0.000	0.000	0.000
167	A	296	SER	0	0.009	-0.012	12.288	0.056	0.056	0.000	0.000	0.000	0.000
168	A	297	THR	0	-0.059	-0.021	14.010	-0.179	-0.179	0.000	0.000	0.000	0.000
169	A	298	THR	0	0.075	0.051	14.372	0.300	0.300	0.000	0.000	0.000	0.000
170	A	299	ARG	1	0.840	0.912	17.057	0.272	0.272	0.000	0.000	0.000	0.000
171	A	300	LEU	0	0.018	0.013	19.027	0.095	0.095	0.000	0.000	0.000	0.000
172	A	301	TYR	0	-0.014	-0.015	22.566	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	302	LEU	0	-0.015	-0.004	24.483	0.038	0.038	0.000	0.000	0.000	0.000
174	A	303	ARG	1	0.802	0.864	28.104	0.053	0.053	0.000	0.000	0.000	0.000
175	A	304	LYS	1	0.824	0.899	31.426	0.176	0.176	0.000	0.000	0.000	0.000
176	A	305	GLY	0	0.069	0.051	33.823	0.023	0.023	0.000	0.000	0.000	0.000
177	A	306	ARG	1	0.960	0.975	34.883	0.040	0.040	0.000	0.000	0.000	0.000
178	A	307	GLY	0	0.026	0.032	36.357	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	308	GLU	-1	-0.804	-0.913	33.228	-0.171	-0.171	0.000	0.000	0.000	0.000
180	A	309	THR	0	0.014	-0.009	31.759	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	310	ARG	1	0.715	0.860	29.021	0.249	0.249	0.000	0.000	0.000	0.000
182	A	311	ILE	0	0.003	0.005	28.589	0.021	0.021	0.000	0.000	0.000	0.000
183	A	312	CYS	0	-0.032	0.000	22.356	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	313	LYS	1	0.836	0.924	25.586	0.016	0.016	0.000	0.000	0.000	0.000
185	A	314	ILE	0	0.033	0.017	19.044	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	315	TYR	0	0.011	-0.009	23.075	0.043	0.043	0.000	0.000	0.000	0.000
187	A	316	ASP	-1	-0.887	-0.939	22.315	0.118	0.118	0.000	0.000	0.000	0.000
188	A	317	SER	0	0.005	0.007	19.719	0.023	0.023	0.000	0.000	0.000	0.000
189	A	318	PRO	0	-0.038	-0.037	18.550	0.024	0.024	0.000	0.000	0.000	0.000
190	A	319	CYS	0	-0.031	0.000	18.025	0.114	0.114	0.000	0.000	0.000	0.000
191	A	320	LEU	0	-0.011	-0.013	20.712	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	321	PRO	0	-0.010	0.000	23.584	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	322	GLU	-1	-0.849	-0.921	25.660	0.035	0.035	0.000	0.000	0.000	0.000
194	A	323	ALA	0	0.004	0.010	22.656	0.056	0.056	0.000	0.000	0.000	0.000
195	A	324	GLU	-1	-0.786	-0.873	24.788	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	325	ALA	0	0.029	0.030	23.691	0.045	0.045	0.000	0.000	0.000	0.000
197	A	326	MET	0	-0.042	-0.025	25.678	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	327	PHE	0	0.014	0.009	25.117	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	328	ALA	0	0.025	0.007	27.167	0.022	0.022	0.000	0.000	0.000	0.000
200	A	329	ILE	0	-0.081	-0.035	27.965	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	330	ASN	0	0.028	0.016	28.516	0.057	0.057	0.000	0.000	0.000	0.000
202	A	331	ALA	0	-0.025	-0.013	30.711	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	332	ASP	-1	-0.813	-0.911	28.434	-0.402	-0.402	0.000	0.000	0.000	0.000
204	A	333	GLY	0	0.033	0.024	26.154	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	334	VAL	0	-0.031	-0.022	23.250	0.069	0.069	0.000	0.000	0.000	0.000
206	A	335	GLY	0	0.062	0.047	24.402	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	336	ASP	-1	-0.810	-0.892	24.150	-0.099	-0.099	0.000	0.000	0.000	0.000
208	A	337	ALA	0	-0.038	-0.018	26.568	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	338	LYS	1	0.860	0.923	28.339	0.072	0.072	0.000	0.000	0.000	0.000
210	A	339	ASP	-2	-1.862	-1.908	33.081	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:98:GLU)