FMO DATABASE

FMODB ID: JVKQ9

Calculation Name: 2WTK-C-Xray547

Preferred Name: LKB1-STRAD-MO25 complex

Target Type: PROTEIN COMPLEX

Ligand Name: phosphoaminophosphonic acid-adenylate ester

Ligand 3-letter code: ANP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WTK

Chain ID: C

ChEMBL ID: CHEMBL3885534

UniProt ID: Q9Y376

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	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4254566.554056
FMO2-HF: Nuclear repulsion	4136654.51658
FMO2-HF: Total energy	-117912.037476
FMO2-MP2: Total energy	-118251.689723

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:47:GLY)

Summations of interaction energy for fragment #1(A:47:GLY)

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.
32.223	41.072	2.028	-5.695	-5.181	-0.075

Interaction energy analysis for fragmet #1(A:47:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.792 / q_NPA : 0.888

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	49	TYR	0	-0.036	-0.031	2.783	7.630	10.282	0.272	-1.185	-1.739	-0.009
4	A	50	LEU	0	0.061	0.036	2.206	-36.735	-31.135	1.724	-4.310	-3.013	-0.064
5	A	51	MET	0	-0.082	-0.057	5.112	4.081	4.113	-0.001	-0.002	-0.028	0.000
71	A	117	LEU	0	0.013	0.027	2.973	-3.258	-2.770	0.034	-0.192	-0.331	-0.002
80	A	126	TYR	0	0.008	-0.004	4.374	0.232	0.309	-0.001	-0.006	-0.070	0.000
6	A	52	GLY	0	0.116	0.072	6.907	2.194	2.194	0.000	0.000	0.000	0.000
7	A	53	ASP	-1	-0.810	-0.890	10.659	-21.355	-21.355	0.000	0.000	0.000	0.000
8	A	54	LEU	0	-0.128	-0.068	13.291	-1.397	-1.397	0.000	0.000	0.000	0.000
9	A	55	LEU	0	0.033	0.028	14.001	0.513	0.513	0.000	0.000	0.000	0.000
10	A	56	GLY	0	0.058	0.017	16.855	1.343	1.343	0.000	0.000	0.000	0.000
11	A	57	GLU	-1	-0.931	-0.974	17.334	-17.965	-17.965	0.000	0.000	0.000	0.000
12	A	58	GLY	0	0.073	0.043	19.430	0.781	0.781	0.000	0.000	0.000	0.000
13	A	59	SER	0	0.000	-0.005	20.850	-0.442	-0.442	0.000	0.000	0.000	0.000
14	A	60	TYR	0	0.029	0.002	18.072	-0.168	-0.168	0.000	0.000	0.000	0.000
15	A	61	GLY	0	-0.091	-0.044	15.858	-0.653	-0.653	0.000	0.000	0.000	0.000
16	A	62	LYS	1	0.911	0.982	13.925	19.207	19.207	0.000	0.000	0.000	0.000
17	A	63	VAL	0	0.025	0.008	13.280	-1.805	-1.805	0.000	0.000	0.000	0.000
18	A	64	LYS	1	0.904	0.951	10.369	26.854	26.854	0.000	0.000	0.000	0.000
19	A	65	GLU	-1	-0.730	-0.829	11.298	-22.250	-22.250	0.000	0.000	0.000	0.000
20	A	66	VAL	0	-0.081	-0.040	5.993	-3.598	-3.598	0.000	0.000	0.000	0.000
21	A	67	LEU	0	0.054	0.045	7.482	3.417	3.417	0.000	0.000	0.000	0.000
22	A	68	ASP	-1	-0.828	-0.916	6.781	-41.534	-41.534	0.000	0.000	0.000	0.000
23	A	69	SER	0	-0.007	-0.019	6.718	3.314	3.314	0.000	0.000	0.000	0.000
24	A	70	GLU	-1	-0.972	-0.965	8.417	-25.629	-25.629	0.000	0.000	0.000	0.000
25	A	71	THR	0	-0.019	-0.029	11.144	2.782	2.782	0.000	0.000	0.000	0.000
26	A	72	LEU	0	0.015	0.021	11.733	1.543	1.543	0.000	0.000	0.000	0.000
27	A	73	CYS	0	-0.036	-0.013	12.113	1.613	1.613	0.000	0.000	0.000	0.000
28	A	74	ARG	1	0.887	0.940	11.101	16.559	16.559	0.000	0.000	0.000	0.000
29	A	75	ARG	1	0.884	0.939	9.187	26.118	26.118	0.000	0.000	0.000	0.000
30	A	76	ALA	0	0.048	0.035	11.441	0.164	0.164	0.000	0.000	0.000	0.000
31	A	77	VAL	0	-0.021	-0.014	6.368	-1.970	-1.970	0.000	0.000	0.000	0.000
32	A	78	LYS	1	0.917	0.974	9.705	20.341	20.341	0.000	0.000	0.000	0.000
33	A	79	ILE	0	-0.026	-0.029	8.935	-1.897	-1.897	0.000	0.000	0.000	0.000
34	A	80	LEU	0	0.011	0.005	11.132	2.853	2.853	0.000	0.000	0.000	0.000
35	A	81	LYS	1	0.973	0.969	12.217	20.368	20.368	0.000	0.000	0.000	0.000
36	A	82	LYS	1	1.033	1.045	14.598	20.072	20.072	0.000	0.000	0.000	0.000
37	A	83	LYS	1	0.954	0.958	16.575	16.147	16.147	0.000	0.000	0.000	0.000
38	A	84	LYS	1	0.858	0.948	18.066	16.866	16.866	0.000	0.000	0.000	0.000
39	A	85	LEU	0	0.028	0.005	16.071	0.736	0.736	0.000	0.000	0.000	0.000
40	A	86	ARG	1	1.016	1.013	20.140	13.588	13.588	0.000	0.000	0.000	0.000
41	A	87	ARG	1	0.910	0.953	22.658	13.961	13.961	0.000	0.000	0.000	0.000
42	A	88	ILE	0	-0.015	0.009	21.297	0.431	0.431	0.000	0.000	0.000	0.000
43	A	89	PRO	0	0.076	0.038	24.926	-0.312	-0.312	0.000	0.000	0.000	0.000
44	A	90	ASN	0	0.029	0.010	25.869	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	91	GLY	0	0.017	0.014	22.326	-0.341	-0.341	0.000	0.000	0.000	0.000
46	A	92	GLU	-1	-0.887	-0.968	19.248	-16.564	-16.564	0.000	0.000	0.000	0.000
47	A	93	ALA	0	-0.009	-0.008	19.883	-0.570	-0.570	0.000	0.000	0.000	0.000
48	A	94	ASN	0	-0.017	-0.012	22.433	0.233	0.233	0.000	0.000	0.000	0.000
49	A	95	VAL	0	0.015	0.006	15.684	-0.216	-0.216	0.000	0.000	0.000	0.000
50	A	96	LYS	1	0.913	0.962	18.178	14.220	14.220	0.000	0.000	0.000	0.000
51	A	97	LYS	1	0.961	0.984	19.459	12.284	12.284	0.000	0.000	0.000	0.000
52	A	98	GLU	-1	-0.804	-0.904	18.262	-16.340	-16.340	0.000	0.000	0.000	0.000
53	A	99	ILE	0	0.007	-0.014	13.979	-0.274	-0.274	0.000	0.000	0.000	0.000
54	A	100	GLN	0	-0.024	-0.022	17.266	-0.365	-0.365	0.000	0.000	0.000	0.000
55	A	101	LEU	0	0.007	0.021	20.348	0.370	0.370	0.000	0.000	0.000	0.000
56	A	102	LEU	0	0.019	-0.005	16.972	0.193	0.193	0.000	0.000	0.000	0.000
57	A	103	ARG	1	0.920	0.968	13.094	20.188	20.188	0.000	0.000	0.000	0.000
58	A	104	ARG	1	0.856	0.932	18.894	11.958	11.958	0.000	0.000	0.000	0.000
59	A	105	LEU	0	-0.029	0.008	22.051	0.601	0.601	0.000	0.000	0.000	0.000
60	A	106	ARG	1	0.943	0.956	20.859	13.727	13.727	0.000	0.000	0.000	0.000
61	A	107	HIS	0	0.046	0.028	23.416	0.219	0.219	0.000	0.000	0.000	0.000
62	A	108	LYS	1	0.886	0.943	24.246	9.720	9.720	0.000	0.000	0.000	0.000
63	A	109	ASN	0	0.007	-0.008	25.438	0.134	0.134	0.000	0.000	0.000	0.000
64	A	110	VAL	0	-0.014	-0.002	22.134	0.220	0.220	0.000	0.000	0.000	0.000
65	A	111	ILE	0	-0.039	-0.009	17.557	-0.335	-0.335	0.000	0.000	0.000	0.000
66	A	112	GLN	0	0.008	-0.004	15.691	0.175	0.175	0.000	0.000	0.000	0.000
67	A	113	LEU	0	-0.035	-0.022	12.266	-1.124	-1.124	0.000	0.000	0.000	0.000
68	A	114	VAL	0	-0.072	-0.043	10.557	0.863	0.863	0.000	0.000	0.000	0.000
69	A	115	ASP	-1	-0.789	-0.904	7.631	-36.598	-36.598	0.000	0.000	0.000	0.000
70	A	116	VAL	0	-0.089	-0.042	9.132	1.220	1.220	0.000	0.000	0.000	0.000
72	A	118	TYR	0	0.037	-0.003	6.875	3.244	3.244	0.000	0.000	0.000	0.000
73	A	119	ASN	0	0.001	-0.007	5.964	-5.243	-5.243	0.000	0.000	0.000	0.000
74	A	120	GLU	-1	-0.806	-0.924	7.889	-21.477	-21.477	0.000	0.000	0.000	0.000
75	A	121	GLU	-1	-0.768	-0.842	10.314	-26.849	-26.849	0.000	0.000	0.000	0.000
76	A	122	LYS	1	0.817	0.871	7.965	34.349	34.349	0.000	0.000	0.000	0.000
77	A	123	GLN	0	-0.152	-0.066	11.390	1.532	1.532	0.000	0.000	0.000	0.000
78	A	124	LYS	1	0.844	0.924	6.603	39.239	39.239	0.000	0.000	0.000	0.000
79	A	125	MET	0	0.039	0.028	9.371	-1.446	-1.446	0.000	0.000	0.000	0.000
81	A	127	MET	0	0.003	0.013	8.567	1.448	1.448	0.000	0.000	0.000	0.000
82	A	128	VAL	0	-0.008	0.007	6.127	0.040	0.040	0.000	0.000	0.000	0.000
83	A	129	MET	0	0.015	0.012	9.181	1.866	1.866	0.000	0.000	0.000	0.000
84	A	130	GLU	-1	-0.745	-0.861	12.147	-18.008	-18.008	0.000	0.000	0.000	0.000
85	A	131	TYR	0	-0.008	-0.005	14.481	0.136	0.136	0.000	0.000	0.000	0.000
86	A	132	CYS	0	-0.060	-0.034	15.811	1.247	1.247	0.000	0.000	0.000	0.000
87	A	133	VAL	0	0.012	0.010	18.470	-0.680	-0.680	0.000	0.000	0.000	0.000
88	A	134	CYS	0	-0.013	0.000	20.940	0.270	0.270	0.000	0.000	0.000	0.000
89	A	135	GLY	0	-0.014	-0.003	22.970	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	136	MET	0	-0.007	-0.006	24.366	0.400	0.400	0.000	0.000	0.000	0.000
91	A	137	GLN	0	-0.078	-0.051	27.542	0.252	0.252	0.000	0.000	0.000	0.000
92	A	138	GLU	-1	-0.723	-0.841	23.360	-13.547	-13.547	0.000	0.000	0.000	0.000
93	A	139	MET	0	-0.053	-0.012	27.876	0.045	0.045	0.000	0.000	0.000	0.000
94	A	140	LEU	0	-0.027	0.017	30.042	0.283	0.283	0.000	0.000	0.000	0.000
95	A	141	ASP	-1	-0.835	-0.928	30.313	-10.154	-10.154	0.000	0.000	0.000	0.000
96	A	142	SER	0	-0.116	-0.057	30.640	0.096	0.096	0.000	0.000	0.000	0.000
97	A	143	VAL	0	0.001	0.007	32.678	0.127	0.127	0.000	0.000	0.000	0.000
98	A	144	PRO	0	0.016	0.006	36.321	0.006	0.006	0.000	0.000	0.000	0.000
99	A	145	GLU	-1	-0.908	-0.962	39.507	-8.050	-8.050	0.000	0.000	0.000	0.000
100	A	146	LYS	1	0.879	0.950	36.551	8.373	8.373	0.000	0.000	0.000	0.000
101	A	147	ARG	1	0.943	0.975	37.101	7.454	7.454	0.000	0.000	0.000	0.000
102	A	148	PHE	0	0.010	-0.019	31.619	-0.183	-0.183	0.000	0.000	0.000	0.000
103	A	149	PRO	0	0.085	0.052	37.589	0.174	0.174	0.000	0.000	0.000	0.000
104	A	150	VAL	0	0.022	-0.002	39.348	-0.184	-0.184	0.000	0.000	0.000	0.000
105	A	151	CYS	0	-0.055	-0.008	40.356	-0.165	-0.165	0.000	0.000	0.000	0.000
106	A	152	GLN	0	0.045	0.028	32.570	0.103	0.103	0.000	0.000	0.000	0.000
107	A	153	ALA	0	0.023	0.015	35.326	-0.262	-0.262	0.000	0.000	0.000	0.000
108	A	154	HIS	0	-0.065	-0.041	36.343	-0.297	-0.297	0.000	0.000	0.000	0.000
109	A	155	GLY	0	0.054	0.031	35.484	-0.099	-0.099	0.000	0.000	0.000	0.000
110	A	156	TYR	0	-0.001	0.002	30.315	-0.266	-0.266	0.000	0.000	0.000	0.000
111	A	157	PHE	0	0.053	0.013	32.559	-0.191	-0.191	0.000	0.000	0.000	0.000
112	A	158	CYS	0	-0.021	-0.024	35.026	0.035	0.035	0.000	0.000	0.000	0.000
113	A	159	GLN	0	0.004	0.004	29.257	-0.437	-0.437	0.000	0.000	0.000	0.000
114	A	160	LEU	0	0.005	0.013	30.361	-0.291	-0.291	0.000	0.000	0.000	0.000
115	A	161	ILE	0	0.008	0.004	31.719	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	162	ASP	-1	-0.813	-0.890	31.884	-9.432	-9.432	0.000	0.000	0.000	0.000
117	A	163	GLY	0	-0.017	-0.012	29.101	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	164	LEU	0	-0.019	-0.017	29.756	-0.143	-0.143	0.000	0.000	0.000	0.000
119	A	165	GLU	-1	-0.847	-0.896	31.950	-8.643	-8.643	0.000	0.000	0.000	0.000
120	A	166	TYR	0	0.023	0.028	25.956	-0.152	-0.152	0.000	0.000	0.000	0.000
121	A	167	LEU	0	0.029	0.006	25.850	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	168	HIS	1	0.816	0.895	29.791	9.422	9.422	0.000	0.000	0.000	0.000
123	A	169	SER	0	-0.048	-0.028	32.033	0.117	0.117	0.000	0.000	0.000	0.000
124	A	170	GLN	0	-0.051	-0.014	28.174	-0.246	-0.246	0.000	0.000	0.000	0.000
125	A	171	GLY	0	0.069	0.039	30.478	-0.223	-0.223	0.000	0.000	0.000	0.000
126	A	172	ILE	0	-0.084	-0.042	27.095	-0.129	-0.129	0.000	0.000	0.000	0.000
127	A	173	VAL	0	0.010	0.010	30.347	0.198	0.198	0.000	0.000	0.000	0.000
128	A	174	HIS	0	-0.048	-0.039	25.230	0.163	0.163	0.000	0.000	0.000	0.000
129	A	175	LYS	1	0.837	0.891	28.808	9.293	9.293	0.000	0.000	0.000	0.000
130	A	176	ASP	-1	-0.766	-0.849	27.399	-11.074	-11.074	0.000	0.000	0.000	0.000
131	A	177	ILE	0	-0.004	0.002	28.546	-0.382	-0.382	0.000	0.000	0.000	0.000
132	A	178	LYS	1	0.916	0.955	27.291	11.729	11.729	0.000	0.000	0.000	0.000
133	A	179	PRO	0	0.074	0.025	28.651	-0.448	-0.448	0.000	0.000	0.000	0.000
134	A	180	GLY	0	-0.026	-0.008	26.476	-0.346	-0.346	0.000	0.000	0.000	0.000
135	A	181	ASN	0	-0.104	-0.059	24.105	-0.885	-0.885	0.000	0.000	0.000	0.000
136	A	182	LEU	0	-0.035	-0.009	24.626	-0.228	-0.228	0.000	0.000	0.000	0.000
137	A	183	LEU	0	0.003	0.001	19.367	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	184	LEU	0	0.023	0.022	23.349	0.293	0.293	0.000	0.000	0.000	0.000
139	A	185	THR	0	-0.002	-0.016	20.566	-0.524	-0.524	0.000	0.000	0.000	0.000
140	A	186	THR	0	0.026	-0.006	20.701	0.483	0.483	0.000	0.000	0.000	0.000
141	A	187	GLY	0	-0.001	0.014	23.341	0.476	0.476	0.000	0.000	0.000	0.000
142	A	188	GLY	0	0.009	0.006	25.957	0.435	0.435	0.000	0.000	0.000	0.000
143	A	189	THR	0	-0.060	-0.015	25.086	0.333	0.333	0.000	0.000	0.000	0.000
144	A	190	LEU	0	0.020	0.015	24.921	-0.617	-0.617	0.000	0.000	0.000	0.000
145	A	191	LYS	1	0.790	0.881	20.722	14.997	14.997	0.000	0.000	0.000	0.000
146	A	192	ILE	0	0.009	0.017	24.064	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	193	SER	0	0.017	-0.003	19.672	-0.736	-0.736	0.000	0.000	0.000	0.000
148	A	194	ALA	0	-0.014	-0.006	20.725	0.602	0.602	0.000	0.000	0.000	0.000
149	A	195	LEU	0	0.050	0.022	21.455	0.604	0.604	0.000	0.000	0.000	0.000
150	A	196	GLY	0	-0.045	-0.015	22.272	0.289	0.289	0.000	0.000	0.000	0.000
151	A	197	VAL	0	-0.060	-0.042	22.992	0.104	0.104	0.000	0.000	0.000	0.000
152	A	198	ALA	0	0.000	0.022	26.072	0.411	0.411	0.000	0.000	0.000	0.000
153	A	199	GLU	-1	-0.845	-0.920	27.839	-9.453	-9.453	0.000	0.000	0.000	0.000
154	A	200	ALA	0	-0.049	-0.035	28.519	-0.062	-0.062	0.000	0.000	0.000	0.000
155	A	201	LEU	0	0.024	0.024	30.625	0.096	0.096	0.000	0.000	0.000	0.000
156	A	202	HIS	0	0.029	0.013	33.245	-0.207	-0.207	0.000	0.000	0.000	0.000
157	A	203	PRO	0	-0.014	-0.019	33.088	0.163	0.163	0.000	0.000	0.000	0.000
158	A	204	PHE	0	-0.003	-0.004	35.780	0.107	0.107	0.000	0.000	0.000	0.000
159	A	205	ALA	0	-0.029	0.001	38.318	0.248	0.248	0.000	0.000	0.000	0.000
160	A	206	ALA	0	-0.029	-0.015	39.650	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	207	ASP	-1	-0.839	-0.902	40.870	-7.353	-7.353	0.000	0.000	0.000	0.000
162	A	208	ASP	-1	-0.798	-0.888	38.016	-8.233	-8.233	0.000	0.000	0.000	0.000
163	A	209	THR	0	-0.049	-0.041	38.513	-0.142	-0.142	0.000	0.000	0.000	0.000
164	A	210	CYS	0	-0.085	-0.023	35.699	-0.297	-0.297	0.000	0.000	0.000	0.000
165	A	211	ARG	1	0.906	0.942	36.528	8.111	8.111	0.000	0.000	0.000	0.000
166	A	212	THR	0	-0.040	0.007	31.941	0.071	0.071	0.000	0.000	0.000	0.000
167	A	213	SER	0	0.089	0.037	34.722	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	214	GLN	0	-0.048	-0.043	29.190	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	215	GLY	0	0.052	0.048	30.020	-0.399	-0.399	0.000	0.000	0.000	0.000
170	A	216	SER	0	-0.056	-0.072	30.014	0.095	0.095	0.000	0.000	0.000	0.000
171	A	217	PRO	0	-0.008	-0.012	32.356	0.149	0.149	0.000	0.000	0.000	0.000
172	A	218	ALA	0	0.049	0.029	35.908	0.162	0.162	0.000	0.000	0.000	0.000
173	A	219	PHE	0	0.033	0.003	33.452	0.088	0.088	0.000	0.000	0.000	0.000
174	A	220	GLN	0	-0.024	-0.006	33.466	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	221	PRO	0	0.035	0.026	37.394	0.156	0.156	0.000	0.000	0.000	0.000
176	A	222	PRO	0	0.043	0.019	40.723	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	223	GLU	-1	-0.769	-0.868	41.782	-7.511	-7.511	0.000	0.000	0.000	0.000
178	A	224	ILE	0	-0.025	-0.002	36.565	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	225	ALA	0	-0.056	-0.017	40.665	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	226	ASN	0	-0.047	-0.020	42.562	0.163	0.163	0.000	0.000	0.000	0.000
181	A	227	GLY	0	-0.018	-0.001	42.094	0.127	0.127	0.000	0.000	0.000	0.000
182	A	228	LEU	0	0.011	-0.006	42.167	-0.171	-0.171	0.000	0.000	0.000	0.000
183	A	229	ASP	-1	-0.916	-0.950	41.515	-7.570	-7.570	0.000	0.000	0.000	0.000
184	A	230	THR	0	-0.049	-0.028	41.603	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	231	PHE	0	0.016	0.002	37.165	0.122	0.122	0.000	0.000	0.000	0.000
186	A	232	SER	0	-0.025	-0.015	40.241	-0.154	-0.154	0.000	0.000	0.000	0.000
187	A	233	GLY	0	0.060	0.013	36.650	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	234	PHE	0	-0.044	-0.054	34.209	-0.211	-0.211	0.000	0.000	0.000	0.000
189	A	235	LYS	1	0.842	0.903	37.173	7.156	7.156	0.000	0.000	0.000	0.000
190	A	236	VAL	0	0.050	0.047	35.238	0.108	0.108	0.000	0.000	0.000	0.000
191	A	237	ASP	-1	-0.753	-0.854	32.664	-9.939	-9.939	0.000	0.000	0.000	0.000
192	A	238	ILE	0	-0.050	-0.025	34.952	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	239	TRP	0	0.043	0.044	37.954	0.132	0.132	0.000	0.000	0.000	0.000
194	A	240	SER	0	-0.047	-0.032	33.941	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	241	ALA	0	-0.020	-0.020	34.929	-0.074	-0.074	0.000	0.000	0.000	0.000
196	A	242	GLY	0	0.020	0.008	35.917	0.046	0.046	0.000	0.000	0.000	0.000
197	A	243	VAL	0	-0.014	-0.001	36.984	0.108	0.108	0.000	0.000	0.000	0.000
198	A	244	THR	0	-0.047	-0.027	32.449	0.038	0.038	0.000	0.000	0.000	0.000
199	A	245	LEU	0	-0.014	0.002	35.571	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	246	TYR	0	0.018	-0.004	38.113	0.080	0.080	0.000	0.000	0.000	0.000
201	A	247	ASN	0	-0.029	-0.017	35.446	-0.163	-0.163	0.000	0.000	0.000	0.000
202	A	248	ILE	0	-0.006	-0.015	33.568	0.045	0.045	0.000	0.000	0.000	0.000
203	A	249	THR	0	-0.054	-0.044	36.863	0.088	0.088	0.000	0.000	0.000	0.000
204	A	250	THR	0	-0.016	-0.015	40.514	0.208	0.208	0.000	0.000	0.000	0.000
205	A	251	GLY	0	0.028	0.042	38.990	0.121	0.121	0.000	0.000	0.000	0.000
206	A	252	LEU	0	-0.069	-0.033	40.072	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	253	TYR	0	0.019	-0.001	35.047	-0.316	-0.316	0.000	0.000	0.000	0.000
208	A	254	PRO	0	-0.027	0.009	40.641	0.156	0.156	0.000	0.000	0.000	0.000
209	A	255	PHE	0	0.000	-0.013	42.331	0.187	0.187	0.000	0.000	0.000	0.000
210	A	256	GLU	-1	-0.843	-0.927	40.868	-8.140	-8.140	0.000	0.000	0.000	0.000
211	A	257	GLY	0	-0.030	-0.035	42.320	0.184	0.184	0.000	0.000	0.000	0.000
212	A	258	ASP	-1	-0.901	-0.934	41.727	-7.281	-7.281	0.000	0.000	0.000	0.000
213	A	259	ASN	0	-0.023	-0.018	40.498	-0.126	-0.126	0.000	0.000	0.000	0.000
214	A	260	ILE	0	0.037	0.006	36.792	0.080	0.080	0.000	0.000	0.000	0.000
215	A	261	TYR	0	0.014	0.022	40.076	0.001	0.001	0.000	0.000	0.000	0.000
216	A	262	LYS	1	0.954	0.973	43.502	6.719	6.719	0.000	0.000	0.000	0.000
217	A	263	LEU	0	-0.007	0.013	38.578	0.080	0.080	0.000	0.000	0.000	0.000
218	A	264	PHE	0	0.011	-0.012	37.326	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	265	GLU	-1	-0.859	-0.907	43.233	-6.341	-6.341	0.000	0.000	0.000	0.000
220	A	266	ASN	0	-0.040	-0.032	45.594	0.291	0.291	0.000	0.000	0.000	0.000
221	A	267	ILE	0	0.000	0.001	40.530	0.105	0.105	0.000	0.000	0.000	0.000
222	A	268	GLY	0	0.022	0.011	44.862	0.049	0.049	0.000	0.000	0.000	0.000
223	A	269	LYS	1	0.872	0.919	46.864	6.369	6.369	0.000	0.000	0.000	0.000
224	A	270	GLY	0	0.000	0.005	47.417	0.114	0.114	0.000	0.000	0.000	0.000
225	A	271	SER	0	-0.053	-0.025	48.487	0.068	0.068	0.000	0.000	0.000	0.000
226	A	272	TYR	0	-0.025	-0.002	46.777	-0.072	-0.072	0.000	0.000	0.000	0.000
227	A	273	ALA	0	0.033	0.018	48.276	0.151	0.151	0.000	0.000	0.000	0.000
228	A	274	ILE	0	-0.010	-0.009	47.129	-0.186	-0.186	0.000	0.000	0.000	0.000
229	A	275	PRO	0	0.025	0.009	45.875	0.166	0.166	0.000	0.000	0.000	0.000
230	A	276	GLY	0	-0.017	0.007	49.137	0.087	0.087	0.000	0.000	0.000	0.000
231	A	277	ASP	-1	-0.894	-0.955	47.926	-6.719	-6.719	0.000	0.000	0.000	0.000
232	A	278	CYS	0	-0.053	-0.017	46.635	-0.083	-0.083	0.000	0.000	0.000	0.000
233	A	279	GLY	0	0.051	0.035	48.187	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	280	PRO	0	0.008	-0.009	50.092	-0.104	-0.104	0.000	0.000	0.000	0.000
235	A	281	PRO	0	0.004	-0.008	48.536	-0.066	-0.066	0.000	0.000	0.000	0.000
236	A	282	LEU	0	0.053	0.029	42.880	-0.062	-0.062	0.000	0.000	0.000	0.000
237	A	283	SER	0	-0.010	-0.010	46.267	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	284	ASP	-1	-0.870	-0.908	48.644	-6.369	-6.369	0.000	0.000	0.000	0.000
239	A	285	LEU	0	-0.004	-0.003	42.076	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	286	LEU	0	-0.011	-0.010	41.826	-0.110	-0.110	0.000	0.000	0.000	0.000
241	A	287	LYS	1	0.949	0.969	44.880	6.289	6.289	0.000	0.000	0.000	0.000
242	A	288	GLY	0	0.038	0.015	46.803	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	289	MET	0	-0.075	-0.032	39.843	-0.143	-0.143	0.000	0.000	0.000	0.000
244	A	290	LEU	0	-0.012	-0.002	41.302	-0.159	-0.159	0.000	0.000	0.000	0.000
245	A	291	GLU	-1	-0.908	-0.949	44.624	-6.293	-6.293	0.000	0.000	0.000	0.000
246	A	292	TYR	0	-0.026	-0.002	46.026	-0.180	-0.180	0.000	0.000	0.000	0.000
247	A	293	GLU	-1	-0.794	-0.906	46.957	-6.328	-6.328	0.000	0.000	0.000	0.000
248	A	294	PRO	0	0.008	-0.003	43.915	0.004	0.004	0.000	0.000	0.000	0.000
249	A	295	ALA	0	-0.019	-0.014	45.775	-0.051	-0.051	0.000	0.000	0.000	0.000
250	A	296	LYS	1	0.884	0.944	48.709	6.100	6.100	0.000	0.000	0.000	0.000
251	A	297	ARG	1	0.717	0.840	41.416	7.471	7.471	0.000	0.000	0.000	0.000
252	A	298	PHE	0	-0.018	0.005	43.721	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	299	SER	0	0.032	0.012	42.276	-0.198	-0.198	0.000	0.000	0.000	0.000
254	A	300	ILE	0	0.064	0.012	36.125	0.073	0.073	0.000	0.000	0.000	0.000
255	A	301	ARG	1	0.938	0.970	40.414	7.064	7.064	0.000	0.000	0.000	0.000
256	A	302	GLN	0	0.042	0.023	43.448	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	303	ILE	0	0.035	0.023	39.623	0.087	0.087	0.000	0.000	0.000	0.000
258	A	304	ARG	1	0.799	0.864	35.995	8.693	8.693	0.000	0.000	0.000	0.000
259	A	305	GLN	0	-0.011	-0.007	42.676	0.067	0.067	0.000	0.000	0.000	0.000
260	A	306	HIS	0	-0.005	0.008	45.216	0.089	0.089	0.000	0.000	0.000	0.000
261	A	307	SER	0	-0.014	-0.007	46.360	-0.105	-0.105	0.000	0.000	0.000	0.000
262	A	308	TRP	0	0.043	0.008	39.588	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	309	PHE	0	0.041	0.026	38.100	-0.120	-0.120	0.000	0.000	0.000	0.000
264	A	310	ARG	1	0.912	0.949	42.595	6.514	6.514	0.000	0.000	0.000	0.000
265	A	311	LYS	1	0.885	0.968	44.814	6.814	6.814	0.000	0.000	0.000	0.000
266	A	312	LYS	1	0.973	0.990	42.679	7.268	7.268	0.000	0.000	0.000	0.000
267	A	313	HIS	0	0.035	0.002	43.182	0.327	0.327	0.000	0.000	0.000	0.000
268	A	314	PRO	0	-0.015	-0.004	43.276	-0.174	-0.174	0.000	0.000	0.000	0.000
269	A	315	PRO	0	0.058	-0.010	40.593	0.011	0.011	0.000	0.000	0.000	0.000
270	A	316	ALA	0	-0.057	-0.014	42.280	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	317	GLU	-1	-0.897	-0.944	42.164	-7.305	-7.305	0.000	0.000	0.000	0.000
272	A	318	ALA	0	-0.012	-0.007	39.139	-0.136	-0.136	0.000	0.000	0.000	0.000
273	A	319	PRO	0	-0.028	-0.010	35.117	0.000	0.000	0.000	0.000	0.000	0.000
274	A	320	VAL	0	0.043	0.016	32.290	-0.050	-0.050	0.000	0.000	0.000	0.000
275	A	321	PRO	0	-0.025	-0.016	31.972	-0.247	-0.247	0.000	0.000	0.000	0.000
276	A	322	ILE	0	-0.015	-0.009	25.241	-0.361	-0.361	0.000	0.000	0.000	0.000
277	A	323	PRO	0	0.046	0.017	26.700	0.144	0.144	0.000	0.000	0.000	0.000
278	A	324	PRO	0	0.026	0.020	26.151	-0.494	-0.494	0.000	0.000	0.000	0.000
279	A	325	SER	0	-0.052	-0.029	22.365	-0.598	-0.598	0.000	0.000	0.000	0.000
280	A	326	PRO	0	0.008	0.009	22.498	0.473	0.473	0.000	0.000	0.000	0.000
281	A	327	ASP	-1	-0.835	-0.937	19.693	-15.362	-15.362	0.000	0.000	0.000	0.000
282	A	328	THR	0	0.027	-0.008	20.986	0.119	0.119	0.000	0.000	0.000	0.000
283	A	329	LYS	1	0.808	0.923	22.828	12.967	12.967	0.000	0.000	0.000	0.000
284	A	330	ASP	-1	-0.802	-0.881	25.752	-10.936	-10.936	0.000	0.000	0.000	0.000
285	A	331	ARG	1	0.843	0.874	24.160	11.483	11.483	0.000	0.000	0.000	0.000
286	A	332	TRP	0	-0.015	0.007	19.163	-0.660	-0.660	0.000	0.000	0.000	0.000
287	A	333	ARG	1	0.837	0.899	18.575	14.833	14.833	0.000	0.000	0.000	0.000
288	A	334	SER	0	-0.059	-0.072	14.858	-0.374	-0.374	0.000	0.000	0.000	0.000
289	A	335	MET	0	0.027	0.042	16.754	-0.278	-0.278	0.000	0.000	0.000	0.000
290	A	336	THR	0	0.010	-0.014	13.554	-0.385	-0.385	0.000	0.000	0.000	0.000
291	A	337	VAL	0	-0.043	-0.025	13.609	-1.293	-1.293	0.000	0.000	0.000	0.000
292	A	338	VAL	0	0.030	0.013	14.459	-0.435	-0.435	0.000	0.000	0.000	0.000
293	A	339	PRO	0	0.046	0.034	15.536	-0.579	-0.579	0.000	0.000	0.000	0.000
294	A	340	TYR	0	-0.122	-0.073	10.401	-0.405	-0.405	0.000	0.000	0.000	0.000
295	A	341	LEU	0	-0.093	-0.057	11.061	-2.853	-2.853	0.000	0.000	0.000	0.000
296	A	342	GLU	-2	-1.881	-1.914	13.222	-36.618	-36.618	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:GLY)