FMO DATABASE

FMODB ID: LV4Y9

Calculation Name: 4L4Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L4Y

Chain ID: A

ChEMBL ID:

UniProt ID: P76141

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2963347.778267
FMO2-HF: Nuclear repulsion	2871486.212839
FMO2-HF: Total energy	-91861.565427
FMO2-MP2: Total energy	-92126.99872

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:69:GLU)

Summations of interaction energy for fragment #1(A:69: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.
-9.453	-2.717	4.708	-4.116	-7.328	0.006

Interaction energy analysis for fragmet #1(A:69:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.050

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	71	CYS	0	-0.003	0.010	2.525	-0.296	2.235	1.595	-1.522	-2.605	-0.003
4	A	72	LEU	0	0.059	0.042	4.373	1.822	2.155	0.000	-0.051	-0.282	0.000
23	A	91	PRO	0	0.019	-0.007	2.732	-7.120	-4.798	2.132	-1.588	-2.865	0.020
24	A	92	GLY	0	0.029	0.031	4.855	-0.427	-0.346	-0.001	-0.011	-0.069	0.000
240	A	308	GLN	0	0.021	-0.027	2.821	-5.287	-3.818	0.982	-0.944	-1.507	-0.011
5	A	73	GLU	-1	-0.891	-0.931	6.215	-2.759	-2.759	0.000	0.000	0.000	0.000
6	A	74	TYR	0	0.027	0.006	6.729	1.197	1.197	0.000	0.000	0.000	0.000
7	A	75	GLU	-1	-0.777	-0.873	8.225	1.003	1.003	0.000	0.000	0.000	0.000
8	A	76	THR	0	-0.049	-0.030	9.993	0.820	0.820	0.000	0.000	0.000	0.000
9	A	77	GLN	0	-0.028	-0.027	11.570	0.004	0.004	0.000	0.000	0.000	0.000
10	A	78	LEU	0	0.029	0.015	11.270	0.337	0.337	0.000	0.000	0.000	0.000
11	A	79	ARG	1	0.913	0.963	12.636	1.222	1.222	0.000	0.000	0.000	0.000
12	A	80	ARG	1	0.924	0.961	14.611	2.246	2.246	0.000	0.000	0.000	0.000
13	A	81	GLN	0	-0.020	-0.003	17.251	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	82	PHE	0	0.015	-0.012	16.964	0.120	0.120	0.000	0.000	0.000	0.000
15	A	83	SER	0	-0.038	-0.008	20.113	0.099	0.099	0.000	0.000	0.000	0.000
16	A	84	LEU	0	-0.050	-0.010	15.962	0.102	0.102	0.000	0.000	0.000	0.000
17	A	85	GLN	0	-0.027	-0.013	19.152	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	86	HIS	0	0.006	-0.009	16.416	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	87	VAL	0	0.011	-0.003	11.673	0.046	0.046	0.000	0.000	0.000	0.000
20	A	88	ARG	1	0.807	0.886	8.449	-1.294	-1.294	0.000	0.000	0.000	0.000
21	A	89	VAL	0	-0.004	0.001	5.861	-0.170	-0.170	0.000	0.000	0.000	0.000
22	A	90	ILE	0	-0.012	0.000	6.213	1.746	1.746	0.000	0.000	0.000	0.000
25	A	93	LEU	0	0.014	0.002	6.084	0.629	0.629	0.000	0.000	0.000	0.000
26	A	94	ALA	0	-0.051	-0.011	4.949	0.222	0.222	0.000	0.000	0.000	0.000
27	A	95	ASP	-1	-0.859	-0.933	6.788	5.744	5.744	0.000	0.000	0.000	0.000
28	A	96	ALA	0	0.048	0.019	10.410	-0.320	-0.320	0.000	0.000	0.000	0.000
29	A	97	ASP	-1	-0.879	-0.928	12.419	2.511	2.511	0.000	0.000	0.000	0.000
30	A	98	VAL	0	0.020	-0.004	10.862	0.297	0.297	0.000	0.000	0.000	0.000
31	A	99	GLY	0	0.010	0.005	13.006	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	100	GLY	0	-0.009	-0.015	15.798	-0.121	-0.121	0.000	0.000	0.000	0.000
33	A	101	ARG	1	0.812	0.890	6.438	-8.349	-8.349	0.000	0.000	0.000	0.000
34	A	102	LEU	0	-0.002	0.014	12.167	0.188	0.188	0.000	0.000	0.000	0.000
35	A	103	GLY	0	0.013	0.018	13.783	-0.205	-0.205	0.000	0.000	0.000	0.000
36	A	104	ILE	0	-0.023	-0.014	12.124	-0.209	-0.209	0.000	0.000	0.000	0.000
37	A	105	GLY	0	-0.003	-0.001	11.786	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	106	ALA	0	0.013	0.002	12.370	-0.373	-0.373	0.000	0.000	0.000	0.000
39	A	107	ALA	0	0.007	0.013	15.869	-0.251	-0.251	0.000	0.000	0.000	0.000
40	A	108	HIS	0	0.034	0.000	11.834	-0.425	-0.425	0.000	0.000	0.000	0.000
41	A	109	MET	0	-0.037	0.009	14.152	-0.264	-0.264	0.000	0.000	0.000	0.000
42	A	110	LEU	0	0.014	0.008	16.001	-0.218	-0.218	0.000	0.000	0.000	0.000
43	A	111	MET	0	-0.048	-0.029	18.108	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	112	SER	0	-0.098	-0.052	17.149	-0.109	-0.109	0.000	0.000	0.000	0.000
45	A	113	LEU	0	-0.046	-0.026	19.111	-0.142	-0.142	0.000	0.000	0.000	0.000
46	A	114	LEU	0	-0.044	-0.011	21.779	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	115	GLN	0	0.050	0.018	24.680	0.065	0.065	0.000	0.000	0.000	0.000
48	A	116	PRO	0	0.011	-0.016	27.409	0.019	0.019	0.000	0.000	0.000	0.000
49	A	117	GLN	0	-0.059	-0.020	29.875	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	118	GLN	0	-0.012	0.016	27.743	0.002	0.002	0.000	0.000	0.000	0.000
51	A	119	MET	0	-0.055	-0.016	30.667	0.029	0.029	0.000	0.000	0.000	0.000
52	A	120	LEU	0	0.019	0.003	24.296	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	121	ALA	0	0.016	0.003	28.230	0.008	0.008	0.000	0.000	0.000	0.000
54	A	122	ILE	0	-0.013	-0.015	26.312	0.049	0.049	0.000	0.000	0.000	0.000
55	A	123	GLY	0	0.040	0.018	26.531	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	124	PHE	0	-0.007	-0.001	27.309	0.060	0.060	0.000	0.000	0.000	0.000
57	A	125	GLY	0	0.035	0.009	25.302	0.013	0.013	0.000	0.000	0.000	0.000
58	A	126	GLU	0	-0.079	-0.090	21.178	0.047	0.047	0.000	0.000	0.000	0.000
59	A	127	ALA	0	0.030	0.028	19.128	0.090	0.090	0.000	0.000	0.000	0.000
60	A	128	THR	0	0.005	0.017	20.221	0.127	0.127	0.000	0.000	0.000	0.000
61	A	129	MET	0	-0.036	0.011	22.792	0.003	0.003	0.000	0.000	0.000	0.000
62	A	130	ASN	0	0.026	0.007	18.448	0.155	0.155	0.000	0.000	0.000	0.000
63	A	131	THR	0	0.025	-0.014	19.008	0.141	0.141	0.000	0.000	0.000	0.000
64	A	132	LEU	0	-0.031	-0.013	20.035	0.001	0.001	0.000	0.000	0.000	0.000
65	A	133	GLN	0	-0.014	-0.013	21.913	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	134	ARG	1	0.847	0.939	15.911	-2.465	-2.465	0.000	0.000	0.000	0.000
67	A	135	LEU	0	0.021	0.021	20.077	0.007	0.007	0.000	0.000	0.000	0.000
68	A	136	SER	0	0.027	0.019	22.108	-0.111	-0.111	0.000	0.000	0.000	0.000
69	A	137	GLY	0	0.026	0.014	24.329	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	138	PHE	0	0.017	0.011	22.402	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	139	ILE	0	-0.001	-0.012	24.802	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	140	SER	0	0.001	-0.007	27.418	-0.078	-0.078	0.000	0.000	0.000	0.000
73	A	141	SER	0	-0.069	-0.025	26.856	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	142	GLN	0	-0.005	-0.007	25.740	-0.099	-0.099	0.000	0.000	0.000	0.000
75	A	143	GLN	0	0.023	0.011	29.006	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	144	ILE	0	-0.041	0.001	26.382	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	145	ARG	1	0.870	0.927	29.839	-0.298	-0.298	0.000	0.000	0.000	0.000
78	A	146	LEU	0	0.020	0.009	27.492	0.010	0.010	0.000	0.000	0.000	0.000
79	A	147	VAL	0	0.012	0.007	30.954	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	148	THR	0	-0.026	0.007	31.271	0.019	0.019	0.000	0.000	0.000	0.000
81	A	149	LEU	0	0.041	0.019	28.571	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	150	SER	0	-0.028	-0.032	32.539	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	151	GLY	0	0.076	0.057	34.620	0.017	0.017	0.000	0.000	0.000	0.000
84	A	152	GLY	0	-0.025	-0.025	35.590	0.020	0.020	0.000	0.000	0.000	0.000
85	A	153	VAL	0	0.032	0.014	36.320	0.013	0.013	0.000	0.000	0.000	0.000
86	A	154	GLY	0	0.062	0.033	34.862	0.032	0.032	0.000	0.000	0.000	0.000
87	A	155	SER	0	-0.044	-0.035	31.826	0.034	0.034	0.000	0.000	0.000	0.000
88	A	156	TYR	0	0.026	-0.014	29.766	0.063	0.063	0.000	0.000	0.000	0.000
89	A	157	MET	0	-0.018	-0.001	30.523	0.035	0.035	0.000	0.000	0.000	0.000
90	A	158	THR	0	-0.021	-0.017	27.436	0.019	0.019	0.000	0.000	0.000	0.000
91	A	159	GLY	0	0.045	0.015	26.339	0.057	0.057	0.000	0.000	0.000	0.000
92	A	160	ILE	0	0.008	-0.022	27.284	0.022	0.022	0.000	0.000	0.000	0.000
93	A	161	GLY	0	-0.007	0.005	30.357	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	162	GLN	0	-0.055	-0.022	25.408	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	163	LEU	0	-0.012	0.006	27.542	0.047	0.047	0.000	0.000	0.000	0.000
96	A	164	ASN	0	0.003	-0.003	30.213	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	165	ALA	0	0.039	0.000	33.020	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	166	ALA	0	-0.010	0.005	35.778	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	167	CYS	0	-0.078	-0.014	31.657	0.006	0.006	0.000	0.000	0.000	0.000
100	A	168	SER	0	0.001	0.008	33.867	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	169	VAL	0	0.025	-0.003	32.315	0.023	0.023	0.000	0.000	0.000	0.000
102	A	170	ASN	0	0.007	0.008	34.713	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	171	ILE	0	0.014	-0.009	35.210	0.024	0.024	0.000	0.000	0.000	0.000
104	A	172	ILE	0	0.033	0.024	36.103	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	173	PRO	0	-0.010	0.006	38.955	0.018	0.018	0.000	0.000	0.000	0.000
106	A	174	ALA	0	0.010	-0.002	40.723	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	175	PRO	0	0.017	-0.002	40.017	0.026	0.026	0.000	0.000	0.000	0.000
108	A	176	LEU	0	-0.005	0.015	33.837	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	177	ARG	1	0.719	0.819	37.494	-0.257	-0.257	0.000	0.000	0.000	0.000
110	A	178	ALA	0	-0.002	0.010	39.817	0.006	0.006	0.000	0.000	0.000	0.000
111	A	179	SER	0	0.012	-0.007	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	180	SER	0	0.041	0.012	46.005	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	181	ALA	0	0.051	0.017	45.042	0.007	0.007	0.000	0.000	0.000	0.000
114	A	182	ASP	-1	-0.808	-0.878	46.039	0.115	0.115	0.000	0.000	0.000	0.000
115	A	183	ILE	0	-0.004	0.014	46.946	0.001	0.001	0.000	0.000	0.000	0.000
116	A	184	ALA	0	0.027	0.012	42.963	0.006	0.006	0.000	0.000	0.000	0.000
117	A	185	ARG	1	0.843	0.908	44.837	-0.113	-0.113	0.000	0.000	0.000	0.000
118	A	186	THR	0	-0.011	-0.011	46.663	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	187	LEU	0	0.015	-0.006	44.314	0.003	0.003	0.000	0.000	0.000	0.000
120	A	188	LYS	1	0.847	0.917	39.014	-0.196	-0.196	0.000	0.000	0.000	0.000
121	A	189	ASN	0	-0.055	-0.032	44.449	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	190	GLU	-1	-0.885	-0.925	47.173	0.165	0.165	0.000	0.000	0.000	0.000
123	A	191	ASN	0	0.012	-0.007	46.447	0.004	0.004	0.000	0.000	0.000	0.000
124	A	192	CYS	0	0.006	0.008	45.309	0.002	0.002	0.000	0.000	0.000	0.000
125	A	193	VAL	0	-0.001	0.005	41.547	0.019	0.019	0.000	0.000	0.000	0.000
126	A	194	LYS	1	0.865	0.935	41.587	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	195	ASP	-1	-0.902	-0.948	42.234	0.213	0.213	0.000	0.000	0.000	0.000
128	A	196	VAL	0	0.001	0.003	37.337	0.004	0.004	0.000	0.000	0.000	0.000
129	A	197	LEU	0	-0.018	-0.013	37.317	0.013	0.013	0.000	0.000	0.000	0.000
130	A	198	LEU	0	-0.013	-0.004	37.598	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	199	ALA	0	0.007	-0.001	37.204	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	200	ALA	0	-0.033	-0.023	33.767	0.013	0.013	0.000	0.000	0.000	0.000
133	A	201	GLN	0	-0.058	-0.050	33.014	0.014	0.014	0.000	0.000	0.000	0.000
134	A	202	ALA	0	-0.041	-0.018	34.168	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	203	ALA	0	-0.019	-0.001	30.365	0.003	0.003	0.000	0.000	0.000	0.000
136	A	204	ASP	-1	-0.792	-0.886	28.794	0.232	0.232	0.000	0.000	0.000	0.000
137	A	205	VAL	0	-0.017	-0.019	23.126	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	206	ALA	0	-0.003	0.005	25.253	0.015	0.015	0.000	0.000	0.000	0.000
139	A	207	ILE	0	-0.026	-0.002	19.572	0.031	0.031	0.000	0.000	0.000	0.000
140	A	208	VAL	0	-0.002	-0.013	22.546	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	209	GLY	0	0.029	0.031	21.366	0.058	0.058	0.000	0.000	0.000	0.000
142	A	210	ILE	0	-0.016	-0.015	19.427	-0.092	-0.092	0.000	0.000	0.000	0.000
143	A	211	GLY	0	0.052	0.052	22.074	0.074	0.074	0.000	0.000	0.000	0.000
144	A	212	ALA	0	0.020	-0.035	23.059	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	213	VAL	0	-0.039	-0.011	25.043	0.035	0.035	0.000	0.000	0.000	0.000
146	A	214	SER	0	-0.092	-0.053	26.730	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	215	GLN	0	0.021	0.028	22.760	0.049	0.049	0.000	0.000	0.000	0.000
148	A	216	GLN	0	-0.014	-0.019	22.444	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	217	ASP	-1	-0.781	-0.875	21.982	0.741	0.741	0.000	0.000	0.000	0.000
150	A	218	ASP	-1	-0.771	-0.808	23.406	0.998	0.998	0.000	0.000	0.000	0.000
151	A	219	ALA	0	-0.037	-0.038	24.855	0.030	0.030	0.000	0.000	0.000	0.000
152	A	220	THR	0	0.007	0.010	27.013	0.016	0.016	0.000	0.000	0.000	0.000
153	A	221	ILE	0	0.054	0.021	29.947	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	222	ILE	0	-0.011	0.006	32.653	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	223	ARG	1	0.824	0.901	26.167	-0.644	-0.644	0.000	0.000	0.000	0.000
156	A	224	SER	0	-0.050	-0.028	32.248	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	225	GLY	0	0.023	0.013	33.266	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	226	TYR	0	-0.068	-0.035	29.238	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	227	ILE	0	-0.007	-0.002	33.017	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	228	SER	0	0.021	0.014	35.919	0.016	0.016	0.000	0.000	0.000	0.000
161	A	229	GLN	0	0.055	0.026	36.226	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	230	GLY	0	0.039	0.009	37.306	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	231	GLU	-1	-0.796	-0.867	38.142	0.209	0.209	0.000	0.000	0.000	0.000
164	A	232	GLN	0	0.005	-0.010	33.070	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	233	LEU	0	0.036	0.024	34.411	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	234	MET	0	-0.033	-0.009	36.373	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	235	ILE	0	-0.015	-0.015	32.707	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	236	GLY	0	0.079	0.038	32.710	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	237	ARG	1	0.874	0.934	33.612	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	238	LYS	1	0.771	0.881	36.577	-0.105	-0.105	0.000	0.000	0.000	0.000
171	A	239	GLY	0	0.025	0.021	33.397	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	240	ALA	0	-0.021	-0.008	31.130	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	241	VAL	0	0.008	0.008	25.823	0.014	0.014	0.000	0.000	0.000	0.000
174	A	242	GLY	0	0.009	-0.008	25.630	0.048	0.048	0.000	0.000	0.000	0.000
175	A	243	ASP	-1	-0.873	-0.915	26.279	0.363	0.363	0.000	0.000	0.000	0.000
176	A	244	ILE	0	0.052	0.030	24.112	0.043	0.043	0.000	0.000	0.000	0.000
177	A	245	LEU	0	-0.016	-0.010	27.555	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	246	GLY	0	0.018	0.003	30.093	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	247	TYR	0	-0.103	-0.055	31.450	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	248	PHE	0	0.036	-0.006	30.313	0.009	0.009	0.000	0.000	0.000	0.000
181	A	249	PHE	0	-0.003	-0.009	24.941	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	250	ASP	-1	-0.750	-0.876	29.349	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	251	ALA	0	0.049	0.015	26.866	0.001	0.001	0.000	0.000	0.000	0.000
184	A	252	LYS	1	0.875	0.934	26.580	0.104	0.104	0.000	0.000	0.000	0.000
185	A	253	GLY	0	0.042	0.037	27.657	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	254	ASP	-1	-0.931	-0.950	28.221	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	255	VAL	0	-0.037	-0.029	31.970	0.021	0.021	0.000	0.000	0.000	0.000
188	A	256	VAL	0	0.011	0.008	33.089	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	257	THR	0	0.014	-0.006	35.649	0.019	0.019	0.000	0.000	0.000	0.000
190	A	258	ASN	0	-0.006	0.000	39.157	0.018	0.018	0.000	0.000	0.000	0.000
191	A	259	ILE	0	0.038	0.028	35.269	0.005	0.005	0.000	0.000	0.000	0.000
192	A	260	LYS	1	0.881	0.923	39.290	-0.166	-0.166	0.000	0.000	0.000	0.000
193	A	261	ILE	0	0.056	0.031	35.668	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	262	HIS	0	0.027	0.024	35.039	0.029	0.029	0.000	0.000	0.000	0.000
195	A	263	ASN	0	-0.030	-0.016	38.196	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	264	GLU	-1	-0.781	-0.883	40.698	0.183	0.183	0.000	0.000	0.000	0.000
197	A	265	LEU	0	-0.014	0.014	34.753	0.015	0.015	0.000	0.000	0.000	0.000
198	A	266	ILE	0	0.002	-0.004	38.672	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	267	GLY	0	0.018	0.009	35.467	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	268	LEU	0	-0.004	0.016	33.075	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	269	PRO	0	-0.003	0.011	33.865	0.013	0.013	0.000	0.000	0.000	0.000
202	A	270	LEU	0	0.054	0.011	29.210	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	271	SER	0	-0.032	-0.017	31.789	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	272	ALA	0	0.026	0.025	34.464	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	273	LEU	0	0.012	0.016	27.361	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	274	LYS	1	0.864	0.921	29.369	0.013	0.013	0.000	0.000	0.000	0.000
207	A	275	THR	0	-0.055	-0.023	30.785	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	276	ILE	0	-0.015	0.019	27.760	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	277	PRO	0	-0.001	0.015	27.953	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	278	VAL	0	0.008	0.013	21.831	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	279	ARG	1	0.821	0.898	23.633	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	280	VAL	0	0.040	0.009	18.007	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	281	GLY	0	0.031	0.018	19.507	0.024	0.024	0.000	0.000	0.000	0.000
214	A	282	VAL	0	-0.024	-0.020	16.006	0.085	0.085	0.000	0.000	0.000	0.000
215	A	283	ALA	0	-0.020	-0.020	16.136	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	284	GLY	0	0.049	0.024	14.344	0.031	0.031	0.000	0.000	0.000	0.000
217	A	285	GLY	0	-0.016	0.010	14.086	-0.081	-0.081	0.000	0.000	0.000	0.000
218	A	286	GLU	-1	-0.844	-0.941	14.055	-0.079	-0.079	0.000	0.000	0.000	0.000
219	A	287	ASN	0	-0.042	-0.018	16.076	-0.139	-0.139	0.000	0.000	0.000	0.000
220	A	288	LYS	1	0.846	0.895	18.091	-0.821	-0.821	0.000	0.000	0.000	0.000
221	A	289	ALA	0	-0.006	0.004	16.817	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	290	GLU	-1	-0.833	-0.927	18.211	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	291	ALA	0	-0.007	-0.002	21.784	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	292	ILE	0	0.006	-0.005	16.324	0.009	0.009	0.000	0.000	0.000	0.000
225	A	293	ALA	0	0.048	0.017	19.487	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	294	ALA	0	-0.024	-0.005	20.558	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	295	ALA	0	-0.014	-0.010	21.905	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	296	MET	0	-0.051	-0.008	17.102	0.004	0.004	0.000	0.000	0.000	0.000
229	A	297	LYS	1	0.897	0.962	22.338	0.222	0.222	0.000	0.000	0.000	0.000
230	A	298	GLY	0	0.047	0.033	24.932	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	299	GLY	0	-0.001	0.004	25.458	0.019	0.019	0.000	0.000	0.000	0.000
232	A	300	TYR	0	-0.075	-0.058	25.996	0.026	0.026	0.000	0.000	0.000	0.000
233	A	301	ILE	0	-0.014	0.008	19.427	0.048	0.048	0.000	0.000	0.000	0.000
234	A	302	ASN	0	-0.006	-0.012	22.000	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	303	ALA	0	0.011	0.008	18.349	-0.092	-0.092	0.000	0.000	0.000	0.000
236	A	304	LEU	0	0.011	0.007	14.312	0.046	0.046	0.000	0.000	0.000	0.000
237	A	305	VAL	0	-0.026	-0.011	12.143	0.033	0.033	0.000	0.000	0.000	0.000
238	A	306	THR	0	0.032	-0.012	10.794	-0.140	-0.140	0.000	0.000	0.000	0.000
239	A	307	ASP	-1	-0.762	-0.857	8.835	2.216	2.216	0.000	0.000	0.000	0.000
241	A	309	ASP	-1	-0.846	-0.920	6.956	0.235	0.235	0.000	0.000	0.000	0.000
242	A	310	THR	0	-0.026	-0.047	9.989	-0.411	-0.411	0.000	0.000	0.000	0.000
243	A	311	ALA	0	-0.012	-0.006	8.883	-0.213	-0.213	0.000	0.000	0.000	0.000
244	A	312	ALA	0	-0.003	0.000	9.674	-0.265	-0.265	0.000	0.000	0.000	0.000
245	A	313	ALA	0	-0.036	-0.020	11.502	-0.032	-0.032	0.000	0.000	0.000	0.000
246	A	314	ILE	0	-0.033	-0.014	13.871	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	315	LEU	0	-0.061	-0.034	11.443	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	316	ARG	1	0.827	0.925	13.145	0.640	0.640	0.000	0.000	0.000	0.000
249	A	317	SER	-1	-0.955	-0.957	17.633	-0.382	-0.382	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:GLU)