FMO DATABASE

FMODB ID: 2L4LR

Calculation Name: 2XP2-A-Xray518

Preferred Name: ALK tyrosine kinase receptor

Target Type: SINGLE PROTEIN

Ligand Name: 3-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1h-pyrazol-4-yl)pyridin-2-amine

ligand 3-letter code: VGH

PDB ID: 2XP2

Chain ID: A

ChEMBL ID: CHEMBL4247

UniProt ID: Q9UM73

Base Structure: X-ray

Registration Date: 2025-03-25

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandResidueName	VGH
LigandFragmentNumber	309
LigandCharge	VGH=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4710153.073994
FMO2-HF: Nuclear repulsion	4583582.071149
FMO2-HF: Total energy	-126571.002844
FMO2-MP2: Total energy	-126926.892852

3D Structure

Snapshot

Ligand structure

VGH

Ligand Interaction

Ligand binding energy (frag 309 : frag 1-308)

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.
-229.1238	-202.6785	69.4464	-23.5814	-72.3103	0.0884

Interactive mode: IFIE and PIEDA for fragment #309(A:9000:VGH)

Summations of interaction energy for fragment #309(A:9000:VGH)

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.
-229.129	-202.684	69.444	-23.58	-72.311	-0.088

Interaction energy analysis for fragmet #309(A:9000:VGH)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 0.984

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].
1	A	9	ASN	1	0.806	0.893	21.381	9.118	9.118	0.000	0.000	0.000	0.000
2	A	10	PRO	0	0.108	0.049	18.410	0.275	0.275	0.000	0.000	0.000	0.000
3	A	11	ASN	0	0.026	0.019	20.195	-0.158	-0.158	0.000	0.000	0.000	0.000
4	A	12	TYR	0	0.076	0.058	15.061	0.048	0.048	0.000	0.000	0.000	0.000
5	A	13	CYS	0	-0.034	0.002	18.920	0.280	0.280	0.000	0.000	0.000	0.000
6	A	14	PHE	0	0.068	0.026	16.526	-0.181	-0.181	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.054	0.029	19.618	0.235	0.235	0.000	0.000	0.000	0.000
8	A	16	GLY	0	0.035	0.035	21.786	0.220	0.220	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.844	0.913	23.387	8.475	8.475	0.000	0.000	0.000	0.000
10	A	18	THR	0	-0.006	-0.025	22.291	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.021	0.008	18.824	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	20	SER	0	0.046	0.005	20.631	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	21	ILE	0	0.034	0.004	17.093	-0.255	-0.255	0.000	0.000	0.000	0.000
14	A	22	SER	0	-0.042	-0.026	18.758	-0.184	-0.184	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.815	-0.890	17.789	-10.100	-10.100	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.018	0.003	13.381	-0.405	-0.405	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.897	0.951	13.794	13.636	13.636	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.777	-0.878	14.226	-13.071	-13.071	0.000	0.000	0.000	0.000
19	A	27	VAL	0	-0.018	-0.002	13.700	0.083	0.083	0.000	0.000	0.000	0.000
20	A	28	PRO	0	0.024	0.028	16.540	-0.151	-0.151	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.913	0.924	13.884	14.030	14.030	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.933	0.958	17.661	10.846	10.846	0.000	0.000	0.000	0.000
23	A	31	ASN	0	-0.064	-0.022	17.859	0.423	0.423	0.000	0.000	0.000	0.000
24	A	32	ILE	0	0.004	-0.004	12.609	-0.469	-0.469	0.000	0.000	0.000	0.000
25	A	33	THR	0	0.002	0.021	14.075	0.654	0.654	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.001	-0.004	10.238	-0.831	-0.831	0.000	0.000	0.000	0.000
27	A	35	ILE	0	-0.060	-0.023	8.491	1.000	1.000	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.860	0.912	4.602	38.187	38.343	-0.001	-0.004	-0.151	0.000
29	A	37	GLY	0	0.041	0.031	7.167	-0.353	-0.353	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.075	-0.051	2.431	-7.707	-4.077	4.128	-1.243	-6.516	0.007
31	A	39	GLY	0	0.033	0.016	3.742	-4.042	-2.987	0.072	-0.337	-0.790	-0.001
32	A	40	HIS	0	-0.044	-0.026	3.770	-4.255	-2.924	0.102	-0.476	-0.957	-0.004
33	A	41	GLY	0	0.014	0.022	4.616	1.880	1.962	0.000	-0.018	-0.064	0.000
34	A	42	ALA	0	-0.051	-0.040	6.236	0.072	0.072	0.000	0.000	0.000	0.000
35	A	43	PHE	0	0.044	0.016	7.313	0.797	0.797	0.000	0.000	0.000	0.000
36	A	44	GLY	0	0.034	0.024	6.388	-0.574	-0.574	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.851	-0.903	5.630	-21.302	-21.302	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.003	-0.012	2.202	-2.288	-0.813	3.660	-0.969	-4.166	-0.001
39	A	47	TYR	0	-0.045	-0.040	5.134	-1.584	-1.380	-0.001	-0.005	-0.198	0.000
40	A	48	GLU	-1	-0.834	-0.890	4.907	-42.687	-42.687	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.028	-0.002	6.831	2.160	2.160	0.000	0.000	0.000	0.000
42	A	50	GLN	0	-0.035	-0.010	9.761	0.226	0.226	0.000	0.000	0.000	0.000
43	A	51	VAL	0	-0.002	-0.011	10.134	1.090	1.090	0.000	0.000	0.000	0.000
44	A	52	SER	0	-0.026	-0.021	13.206	0.232	0.232	0.000	0.000	0.000	0.000
45	A	53	GLY	0	0.088	0.081	15.300	0.392	0.392	0.000	0.000	0.000	0.000
46	A	54	MET	0	-0.066	-0.040	17.791	0.398	0.398	0.000	0.000	0.000	0.000
47	A	55	PRO	0	-0.004	-0.023	21.300	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.029	-0.016	24.483	0.119	0.119	0.000	0.000	0.000	0.000
49	A	57	ASP	-1	-0.786	-0.870	20.244	-12.931	-12.931	0.000	0.000	0.000	0.000
50	A	58	PRO	0	-0.030	-0.003	20.677	-0.280	-0.280	0.000	0.000	0.000	0.000
51	A	59	SER	0	-0.024	-0.035	17.389	-0.707	-0.707	0.000	0.000	0.000	0.000
52	A	60	PRO	0	-0.033	-0.011	15.085	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.007	-0.003	10.426	-1.318	-1.318	0.000	0.000	0.000	0.000
54	A	62	GLN	0	-0.003	-0.002	8.191	0.328	0.328	0.000	0.000	0.000	0.000
55	A	63	VAL	0	-0.024	-0.024	5.919	0.391	0.391	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.008	0.011	2.483	-3.504	-2.873	5.071	-1.693	-4.008	0.015
57	A	65	VAL	0	-0.016	-0.014	4.566	0.985	1.361	0.000	-0.067	-0.309	0.000
58	A	66	LYS	1	0.926	0.979	2.391	18.572	19.751	1.014	-0.331	-1.861	-0.001
59	A	67	THR	0	-0.041	-0.032	4.229	1.827	1.946	0.001	-0.029	-0.090	0.000
60	A	68	LEU	0	0.020	0.018	7.806	-0.354	-0.354	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.011	-0.019	10.010	0.387	0.387	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.836	-0.942	13.118	-12.593	-12.593	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.065	-0.014	15.929	0.525	0.525	0.000	0.000	0.000	0.000
64	A	72	CYS	0	-0.077	-0.038	15.074	-0.177	-0.177	0.000	0.000	0.000	0.000
65	A	73	SER	0	-0.017	-0.026	17.189	0.557	0.557	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.853	-0.950	17.896	-9.968	-9.968	0.000	0.000	0.000	0.000
67	A	75	GLN	0	-0.033	-0.013	17.824	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.818	-0.882	13.869	-12.312	-12.312	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.779	-0.864	13.609	-12.162	-12.162	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.057	-0.036	14.914	-0.218	-0.218	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.789	-0.884	13.588	-11.189	-11.189	0.000	0.000	0.000	0.000
72	A	80	PHE	0	0.003	0.023	7.248	-0.263	-0.263	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.007	-0.013	10.515	-0.260	-0.260	0.000	0.000	0.000	0.000
74	A	82	MET	0	-0.034	-0.001	13.109	0.171	0.171	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.840	-0.909	6.196	-16.804	-16.804	0.000	0.000	0.000	0.000
76	A	84	ALA	0	0.030	0.014	9.244	-0.176	-0.176	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.055	-0.023	10.132	0.097	0.097	0.000	0.000	0.000	0.000
78	A	86	ILE	0	-0.016	-0.010	10.727	0.224	0.224	0.000	0.000	0.000	0.000
79	A	87	ILE	0	0.036	0.024	5.575	0.098	0.203	-0.001	-0.003	-0.101	0.000
80	A	88	SER	0	-0.067	-0.039	9.891	-0.160	-0.160	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.777	0.873	12.512	11.615	11.615	0.000	0.000	0.000	0.000
82	A	90	PHE	0	0.007	0.021	9.831	0.325	0.325	0.000	0.000	0.000	0.000
83	A	91	ASN	0	-0.014	-0.019	12.753	-0.824	-0.824	0.000	0.000	0.000	0.000
84	A	92	HIS	0	0.092	0.054	13.192	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	93	GLN	0	0.011	0.001	12.343	-0.829	-0.829	0.000	0.000	0.000	0.000
86	A	94	ASN	0	-0.017	-0.013	10.599	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	95	ILE	0	-0.004	0.000	8.189	0.063	0.063	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.034	-0.005	2.904	-1.935	-0.594	0.385	-0.438	-1.287	0.003
89	A	97	ARG	1	0.844	0.929	5.955	14.624	14.624	0.000	0.000	0.000	0.000
90	A	98	CYS	0	-0.019	-0.003	6.049	-1.158	-1.158	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.019	-0.013	6.500	0.731	0.731	0.000	0.000	0.000	0.000
92	A	100	GLY	0	-0.005	-0.019	9.293	0.758	0.758	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.026	-0.006	9.896	-0.740	-0.740	0.000	0.000	0.000	0.000
94	A	102	SER	0	-0.027	-0.018	11.899	0.222	0.222	0.000	0.000	0.000	0.000
95	A	103	LEU	0	0.063	0.016	12.985	-0.218	-0.218	0.000	0.000	0.000	0.000
96	A	104	GLN	0	-0.052	-0.021	15.309	0.462	0.462	0.000	0.000	0.000	0.000
97	A	105	SER	0	-0.062	-0.049	16.925	0.265	0.265	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.009	0.026	15.857	-0.333	-0.333	0.000	0.000	0.000	0.000
99	A	107	PRO	0	0.076	0.048	12.308	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.776	0.864	12.616	11.387	11.387	0.000	0.000	0.000	0.000
101	A	109	PHE	0	-0.015	-0.023	8.943	-0.799	-0.799	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.010	0.007	6.172	1.030	1.030	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.031	-0.007	6.289	-1.392	-1.392	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.040	0.014	2.443	-1.777	0.298	3.208	-1.209	-4.074	0.002
105	A	113	GLU	-1	-0.734	-0.864	3.903	-20.761	-20.085	0.003	-0.196	-0.484	0.000
106	A	114	LEU	0	-0.016	0.006	1.889	-8.857	-8.242	7.684	-3.601	-4.699	-0.029
107	A	115	MET	0	-0.028	-0.003	2.102	-11.229	-11.221	9.078	-2.928	-6.159	0.023
108	A	116	ALA	0	0.029	0.005	2.454	-14.505	-11.924	2.918	-1.535	-3.965	-0.023
109	A	117	GLY	0	-0.029	-0.014	1.913	-41.343	-38.874	6.920	-4.688	-4.701	-0.067
110	A	118	GLY	0	0.029	0.010	2.350	-21.194	-19.416	7.723	-3.982	-5.519	-0.022
111	A	119	ASP	-1	-0.794	-0.881	2.760	-23.747	-27.754	0.602	5.113	-1.708	-0.001
112	A	120	LEU	0	0.008	-0.003	5.110	-2.045	-1.834	-0.001	-0.006	-0.204	0.000
113	A	121	LYS	1	0.796	0.874	6.405	22.110	22.110	0.000	0.000	0.000	0.000
114	A	122	SER	0	-0.051	-0.048	4.938	3.075	3.075	0.000	0.000	0.000	0.000
115	A	123	PHE	0	0.079	0.044	5.753	2.182	2.182	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.058	-0.030	6.853	2.137	2.137	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.857	0.927	9.634	24.527	24.527	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.927	-0.964	4.051	-56.739	-56.355	0.001	-0.093	-0.292	0.000
119	A	127	THR	0	-0.036	-0.023	8.433	1.583	1.583	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.742	0.861	10.123	20.906	20.906	0.000	0.000	0.000	0.000
121	A	129	PRO	0	0.002	0.015	13.669	-0.430	-0.430	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.925	0.948	11.326	23.156	23.156	0.000	0.000	0.000	0.000
123	A	131	PRO	0	0.001	0.003	18.003	0.370	0.370	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.030	-0.017	20.835	0.502	0.502	0.000	0.000	0.000	0.000
125	A	133	GLN	0	-0.031	-0.014	18.453	0.624	0.624	0.000	0.000	0.000	0.000
126	A	134	PRO	0	0.001	-0.004	18.302	-0.529	-0.529	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.040	-0.020	13.728	-1.680	-1.680	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.030	-0.010	14.221	1.184	1.184	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.006	0.008	12.109	-1.481	-1.481	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.033	0.014	15.457	0.985	0.985	0.000	0.000	0.000	0.000
131	A	139	MET	0	0.023	0.018	17.975	-0.826	-0.826	0.000	0.000	0.000	0.000
132	A	140	LEU	0	0.035	0.018	20.306	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.779	-0.873	14.551	-19.453	-19.453	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.021	-0.010	15.051	-0.596	-0.596	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.005	0.003	16.802	0.041	0.041	0.000	0.000	0.000	0.000
136	A	144	HIS	0	0.036	0.029	17.572	-0.190	-0.190	0.000	0.000	0.000	0.000
137	A	145	VAL	0	0.007	0.003	11.767	-0.106	-0.106	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.006	0.002	13.153	0.093	0.093	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.830	0.884	15.002	14.903	14.903	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.816	-0.902	12.747	-16.952	-16.952	0.000	0.000	0.000	0.000
141	A	149	ILE	0	-0.010	-0.008	8.361	0.426	0.426	0.000	0.000	0.000	0.000
142	A	150	ALA	0	0.040	0.027	11.809	0.585	0.585	0.000	0.000	0.000	0.000
143	A	151	CYS	0	-0.027	0.003	15.134	0.817	0.817	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.017	0.010	11.883	0.394	0.394	0.000	0.000	0.000	0.000
145	A	153	CYS	0	-0.058	-0.037	11.971	0.242	0.242	0.000	0.000	0.000	0.000
146	A	154	GLN	0	-0.032	-0.029	13.856	0.519	0.519	0.000	0.000	0.000	0.000
147	A	155	TYR	0	0.025	0.029	14.214	0.207	0.207	0.000	0.000	0.000	0.000
148	A	156	LEU	0	-0.023	-0.002	10.922	0.204	0.204	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.736	-0.844	15.587	-9.823	-9.823	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.913	-0.952	18.786	-10.443	-10.443	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.132	-0.073	18.074	0.496	0.496	0.000	0.000	0.000	0.000
152	A	160	HIS	0	-0.059	-0.022	19.967	0.095	0.095	0.000	0.000	0.000	0.000
153	A	161	PHE	0	-0.016	-0.012	11.880	0.018	0.018	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.018	-0.009	15.509	0.011	0.011	0.000	0.000	0.000	0.000
155	A	163	HIS	0	-0.064	-0.047	6.598	0.194	0.194	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.872	0.929	11.556	10.644	10.644	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.779	-0.859	8.881	-16.492	-16.492	0.000	0.000	0.000	0.000
158	A	166	ILE	0	0.037	0.031	8.537	-0.983	-0.983	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.045	0.015	8.062	0.382	0.382	0.000	0.000	0.000	0.000
160	A	168	ALA	0	0.013	-0.008	6.878	-0.837	-0.837	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.717	0.823	4.493	16.178	16.364	-0.001	-0.045	-0.141	0.000
162	A	170	ASN	0	-0.046	-0.030	2.376	-12.781	-9.987	1.529	-1.700	-2.623	-0.019
163	A	171	CYS	0	-0.034	-0.001	3.539	3.843	4.544	0.041	-0.176	-0.566	0.001
164	A	172	LEU	0	-0.021	-0.006	2.719	-9.101	-5.839	8.767	-2.013	-10.015	0.012
165	A	173	LEU	0	0.025	0.009	5.739	3.227	3.227	0.000	0.000	0.000	0.000
166	A	174	THR	0	0.065	0.025	5.562	-5.815	-5.815	0.000	0.000	0.000	0.000
167	A	175	CYS	0	-0.045	-0.011	6.089	-4.104	-4.104	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.056	0.014	4.397	2.836	2.977	-0.001	-0.007	-0.133	0.000
169	A	177	GLY	0	0.002	0.012	7.103	3.619	3.619	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.047	-0.005	10.735	-0.133	-0.133	0.000	0.000	0.000	0.000
171	A	179	GLY	0	-0.019	0.010	13.897	0.679	0.679	0.000	0.000	0.000	0.000
172	A	180	ARG	1	0.750	0.865	9.764	24.445	24.445	0.000	0.000	0.000	0.000
173	A	181	VAL	0	0.023	0.016	10.874	1.634	1.634	0.000	0.000	0.000	0.000
174	A	182	ALA	0	-0.029	-0.017	9.931	-2.203	-2.203	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.781	0.866	6.386	20.382	20.382	0.000	0.000	0.000	0.000
176	A	184	ILE	0	0.031	0.011	5.813	-0.897	-0.897	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.009	-0.008	2.535	-0.900	-0.655	2.577	-1.122	-1.699	0.009
178	A	186	ASP	-1	-0.857	-0.922	2.203	-21.576	-21.170	3.930	0.128	-4.466	0.007
179	A	187	PHE	0	0.045	-0.001	3.922	-0.426	-0.190	0.036	0.093	-0.365	0.001
180	A	188	GLY	0	0.015	0.013	7.352	0.602	0.602	0.000	0.000	0.000	0.000
181	A	189	MET	0	-0.048	-0.012	9.362	0.820	0.820	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.018	0.018	10.956	0.617	0.617	0.000	0.000	0.000	0.000
183	A	191	ARG	1	0.745	0.842	9.460	14.479	14.479	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.790	-0.883	13.021	-12.917	-12.917	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.066	-0.038	15.240	0.499	0.499	0.000	0.000	0.000	0.000
186	A	194	TYR	0	-0.008	-0.010	16.469	0.404	0.404	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.784	0.873	16.455	10.922	10.922	0.000	0.000	0.000	0.000
188	A	196	ALA	0	-0.004	-0.016	19.237	0.069	0.069	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.027	-0.013	22.231	0.293	0.293	0.000	0.000	0.000	0.000
190	A	198	TYR	0	0.041	0.031	18.945	-0.139	-0.139	0.000	0.000	0.000	0.000
191	A	199	TYR	0	0.018	0.009	19.143	0.204	0.204	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.786	0.877	13.267	12.591	12.591	0.000	0.000	0.000	0.000
193	A	201	LYS	1	0.983	0.983	18.337	10.589	10.589	0.000	0.000	0.000	0.000
194	A	202	GLY	0	0.049	0.024	18.301	-0.473	-0.473	0.000	0.000	0.000	0.000
195	A	203	GLY	0	0.010	0.008	19.393	0.283	0.283	0.000	0.000	0.000	0.000
196	A	204	CYS	0	0.054	0.018	18.587	-0.492	-0.492	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.016	0.012	17.264	-0.248	-0.248	0.000	0.000	0.000	0.000
198	A	206	MET	0	-0.055	-0.026	14.693	-0.343	-0.343	0.000	0.000	0.000	0.000
199	A	207	LEU	0	0.049	0.048	14.516	-0.274	-0.274	0.000	0.000	0.000	0.000
200	A	208	PRO	0	0.028	0.027	11.890	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.061	-0.011	13.921	0.014	0.014	0.000	0.000	0.000	0.000
202	A	210	LYS	1	0.803	0.909	15.658	13.068	13.068	0.000	0.000	0.000	0.000
203	A	211	TRP	0	-0.025	-0.031	11.238	0.094	0.094	0.000	0.000	0.000	0.000
204	A	212	MET	0	-0.029	0.015	15.212	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	213	PRO	0	0.028	0.033	17.951	0.070	0.070	0.000	0.000	0.000	0.000
206	A	214	PRO	0	0.057	0.008	21.504	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.741	-0.854	22.330	-9.516	-9.516	0.000	0.000	0.000	0.000
208	A	216	ALA	0	-0.003	0.010	19.462	0.065	0.065	0.000	0.000	0.000	0.000
209	A	217	PHE	0	-0.066	-0.047	20.707	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	218	MET	0	-0.076	-0.019	22.332	0.066	0.066	0.000	0.000	0.000	0.000
211	A	219	GLU	-1	-0.899	-0.961	26.059	-7.913	-7.913	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.023	0.008	22.574	0.084	0.084	0.000	0.000	0.000	0.000
213	A	221	ILE	0	-0.047	-0.027	22.572	-0.096	-0.096	0.000	0.000	0.000	0.000
214	A	222	PHE	0	0.021	-0.017	16.685	-0.377	-0.377	0.000	0.000	0.000	0.000
215	A	223	THR	0	0.011	-0.006	19.903	0.253	0.253	0.000	0.000	0.000	0.000
216	A	224	SER	0	0.041	-0.013	18.154	-0.216	-0.216	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.861	0.920	18.713	8.608	8.608	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.058	-0.020	17.918	0.050	0.050	0.000	0.000	0.000	0.000
219	A	227	ASP	-1	-0.726	-0.855	14.011	-12.472	-12.472	0.000	0.000	0.000	0.000
220	A	228	THR	0	-0.059	-0.035	15.431	-0.608	-0.608	0.000	0.000	0.000	0.000
221	A	229	TRP	0	0.023	0.028	17.714	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.073	-0.043	13.040	-0.186	-0.186	0.000	0.000	0.000	0.000
223	A	231	PHE	0	0.028	0.005	13.156	-0.635	-0.635	0.000	0.000	0.000	0.000
224	A	232	GLY	0	0.041	0.008	14.744	-0.361	-0.361	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.084	-0.027	14.156	-0.180	-0.180	0.000	0.000	0.000	0.000
226	A	234	LEU	0	0.003	0.007	9.615	-0.619	-0.619	0.000	0.000	0.000	0.000
227	A	235	LEU	0	0.013	0.008	12.912	-0.779	-0.779	0.000	0.000	0.000	0.000
228	A	236	TRP	0	0.053	0.007	16.054	-0.529	-0.529	0.000	0.000	0.000	0.000
229	A	237	GLU	-1	-0.790	-0.869	10.566	-19.110	-19.110	0.000	0.000	0.000	0.000
230	A	238	ILE	0	-0.016	-0.009	12.222	-0.859	-0.859	0.000	0.000	0.000	0.000
231	A	239	PHE	0	0.032	-0.008	14.161	-0.475	-0.475	0.000	0.000	0.000	0.000
232	A	240	SER	0	-0.046	-0.019	16.010	0.141	0.141	0.000	0.000	0.000	0.000
233	A	241	LEU	0	0.013	0.005	13.962	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	242	GLY	0	0.057	0.046	12.585	-1.135	-1.135	0.000	0.000	0.000	0.000
235	A	243	TYR	0	-0.003	0.004	13.254	-0.376	-0.376	0.000	0.000	0.000	0.000
236	A	244	MET	0	-0.019	-0.007	13.278	-0.708	-0.708	0.000	0.000	0.000	0.000
237	A	245	PRO	0	0.030	0.009	13.625	0.655	0.655	0.000	0.000	0.000	0.000
238	A	246	TYR	0	0.038	-0.011	16.601	0.331	0.331	0.000	0.000	0.000	0.000
239	A	247	PRO	0	0.051	0.030	19.828	0.043	0.043	0.000	0.000	0.000	0.000
240	A	248	SER	0	-0.082	-0.035	21.247	0.684	0.684	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.949	1.001	22.383	10.112	10.112	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.024	-0.041	21.121	-0.586	-0.586	0.000	0.000	0.000	0.000
243	A	251	ASN	0	-0.001	-0.049	16.377	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	252	GLN	0	-0.014	-0.011	20.621	-0.138	-0.138	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.744	-0.846	24.257	-9.955	-9.955	0.000	0.000	0.000	0.000
246	A	254	VAL	0	-0.049	-0.020	19.939	0.106	0.106	0.000	0.000	0.000	0.000
247	A	255	LEU	0	0.022	0.034	23.042	0.126	0.126	0.000	0.000	0.000	0.000
248	A	256	GLU	-1	-0.828	-0.894	24.089	-8.441	-8.441	0.000	0.000	0.000	0.000
249	A	257	PHE	0	-0.038	-0.012	24.663	0.245	0.245	0.000	0.000	0.000	0.000
250	A	258	VAL	0	-0.027	-0.009	22.171	0.160	0.160	0.000	0.000	0.000	0.000
251	A	259	THR	0	0.003	-0.016	25.620	0.177	0.177	0.000	0.000	0.000	0.000
252	A	260	SER	0	-0.088	-0.048	28.312	0.303	0.303	0.000	0.000	0.000	0.000
253	A	261	GLY	0	-0.013	0.002	29.339	0.119	0.119	0.000	0.000	0.000	0.000
254	A	262	GLY	0	0.008	0.015	27.983	-0.071	-0.071	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.781	0.879	24.200	9.160	9.160	0.000	0.000	0.000	0.000
256	A	264	MET	0	-0.004	0.023	17.545	-0.127	-0.127	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.846	-0.896	23.264	-10.074	-10.074	0.000	0.000	0.000	0.000
258	A	266	PRO	0	0.003	-0.013	23.278	-0.493	-0.493	0.000	0.000	0.000	0.000
259	A	267	PRO	0	-0.029	-0.009	19.719	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	268	LYS	1	0.862	0.921	19.523	15.436	15.436	0.000	0.000	0.000	0.000
261	A	269	ASN	0	0.010	-0.005	22.003	-0.378	-0.378	0.000	0.000	0.000	0.000
262	A	270	CYS	0	-0.011	0.008	22.262	-0.184	-0.184	0.000	0.000	0.000	0.000
263	A	271	PRO	0	0.045	0.027	23.801	0.555	0.555	0.000	0.000	0.000	0.000
264	A	272	GLY	0	0.023	0.006	25.772	-0.065	-0.065	0.000	0.000	0.000	0.000
265	A	273	PRO	0	-0.033	-0.025	27.425	0.080	0.080	0.000	0.000	0.000	0.000
266	A	274	VAL	0	0.094	0.041	21.046	0.084	0.084	0.000	0.000	0.000	0.000
267	A	275	TYR	0	-0.026	-0.047	22.955	0.041	0.041	0.000	0.000	0.000	0.000
268	A	276	ARG	1	0.964	0.993	24.429	9.389	9.389	0.000	0.000	0.000	0.000
269	A	277	ILE	0	0.009	0.021	20.904	0.191	0.191	0.000	0.000	0.000	0.000
270	A	278	MET	0	-0.011	0.006	19.255	0.080	0.080	0.000	0.000	0.000	0.000
271	A	279	THR	0	0.002	-0.015	21.700	0.247	0.247	0.000	0.000	0.000	0.000
272	A	280	GLN	0	-0.007	0.017	24.808	0.226	0.226	0.000	0.000	0.000	0.000
273	A	281	CYS	0	-0.042	-0.025	19.808	0.099	0.099	0.000	0.000	0.000	0.000
274	A	282	TRP	0	-0.018	-0.015	18.673	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	283	GLN	0	-0.001	-0.004	23.501	0.442	0.442	0.000	0.000	0.000	0.000
276	A	284	HIS	0	0.035	0.013	25.693	-0.351	-0.351	0.000	0.000	0.000	0.000
277	A	285	GLN	0	-0.011	-0.007	27.055	-0.147	-0.147	0.000	0.000	0.000	0.000
278	A	286	PRO	0	0.006	0.008	24.691	-0.199	-0.199	0.000	0.000	0.000	0.000
279	A	287	GLU	-1	-0.841	-0.926	25.875	-8.029	-8.029	0.000	0.000	0.000	0.000
280	A	288	ASP	-1	-0.879	-0.954	28.490	-8.004	-8.004	0.000	0.000	0.000	0.000
281	A	289	ARG	1	0.715	0.864	22.142	9.474	9.474	0.000	0.000	0.000	0.000
282	A	290	PRO	0	0.003	0.016	22.144	0.175	0.175	0.000	0.000	0.000	0.000
283	A	291	ASN	0	0.017	-0.007	21.888	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	292	PHE	0	0.033	-0.003	15.381	-0.151	-0.151	0.000	0.000	0.000	0.000
285	A	293	ALA	0	0.025	0.021	19.822	-0.223	-0.223	0.000	0.000	0.000	0.000
286	A	294	ILE	0	-0.031	-0.012	22.744	-0.068	-0.068	0.000	0.000	0.000	0.000
287	A	295	ILE	0	-0.029	-0.013	18.148	-0.055	-0.055	0.000	0.000	0.000	0.000
288	A	296	LEU	0	-0.010	-0.012	17.984	-0.232	-0.232	0.000	0.000	0.000	0.000
289	A	297	GLU	-1	-0.826	-0.891	21.341	-9.324	-9.324	0.000	0.000	0.000	0.000
290	A	298	ARG	1	0.790	0.870	24.148	9.352	9.352	0.000	0.000	0.000	0.000
291	A	299	ILE	0	0.015	0.013	17.821	-0.061	-0.061	0.000	0.000	0.000	0.000
292	A	300	GLU	-1	-0.791	-0.892	21.420	-13.032	-13.032	0.000	0.000	0.000	0.000
293	A	301	TYR	0	0.014	0.034	23.865	0.100	0.100	0.000	0.000	0.000	0.000
294	A	302	CYS	0	-0.068	-0.040	23.971	0.181	0.181	0.000	0.000	0.000	0.000
295	A	303	THR	0	-0.077	-0.061	22.899	-0.298	-0.298	0.000	0.000	0.000	0.000
296	A	304	GLN	0	-0.034	-0.022	25.823	0.135	0.135	0.000	0.000	0.000	0.000
297	A	305	ASP	-1	-0.903	-0.946	28.836	-9.672	-9.672	0.000	0.000	0.000	0.000
298	A	306	PRO	0	0.041	0.004	28.890	-0.362	-0.362	0.000	0.000	0.000	0.000
299	A	307	ASP	-1	-0.839	-0.910	29.090	-9.967	-9.967	0.000	0.000	0.000	0.000
300	A	308	VAL	0	-0.056	-0.012	25.351	-0.311	-0.311	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.043	-0.021	24.454	-0.547	-0.547	0.000	0.000	0.000	0.000
302	A	310	ASN	0	-0.069	-0.041	24.497	-0.658	-0.658	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.090	-0.043	24.665	0.076	0.076	0.000	0.000	0.000	0.000
304	A	312	ALA	0	0.010	0.005	23.182	-0.587	-0.587	0.000	0.000	0.000	0.000
305	A	313	LEU	0	0.008	0.006	16.817	0.130	0.130	0.000	0.000	0.000	0.000
306	A	314	PRO	0	-0.052	-0.024	19.364	0.314	0.314	0.000	0.000	0.000	0.000
307	A	315	ILE	0	-0.029	-0.021	19.304	-0.768	-0.768	0.000	0.000	0.000	0.000
308	A	316	GLU	-2	-1.716	-1.825	17.137	-32.199	-32.199	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #309(A:9000:VGH)