FMO DATABASE

FMODB ID: QL9MY

Calculation Name: 6GL9-A-Xray547

Preferred Name: Tyrosine-protein kinase JAK3

Target Type: SINGLE PROTEIN

Ligand Name: (~{e})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile | 1-phenylurea | 1,2-ethanediol

Ligand 3-letter code: F3W | PHU | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6GL9

Chain ID: A

ChEMBL ID: CHEMBL2148

UniProt ID: P52333

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	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4257052.623065
FMO2-HF: Nuclear repulsion	4139711.344546
FMO2-HF: Total energy	-117341.278519
FMO2-MP2: Total energy	-117679.895665

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:812:GLN)

Summations of interaction energy for fragment #1(A:812:GLN)

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.
52.24	54.713	2.094	-1.396	-3.17	-0.003

Interaction energy analysis for fragmet #1(A:812:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.911

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	814	PRO	0	0.020	0.001	2.984	-5.577	-3.611	0.139	-0.801	-1.303	-0.005
5	A	816	ILE	0	-0.029	-0.007	2.497	4.838	5.275	1.957	-0.589	-1.805	0.002
6	A	817	PHE	0	0.009	0.009	5.208	-1.702	-1.680	-0.001	-0.001	-0.020	0.000
80	A	891	TYR	0	0.009	-0.006	4.139	2.102	2.150	-0.001	-0.005	-0.042	0.000
4	A	815	THR	0	-0.056	-0.035	4.915	7.776	7.776	0.000	0.000	0.000	0.000
7	A	818	GLU	-1	-0.802	-0.874	7.024	-26.827	-26.827	0.000	0.000	0.000	0.000
8	A	819	GLU	-1	-0.841	-0.912	9.337	-16.071	-16.071	0.000	0.000	0.000	0.000
9	A	820	ARG	1	0.877	0.904	9.356	25.260	25.260	0.000	0.000	0.000	0.000
10	A	821	HIS	0	0.000	0.011	9.603	2.159	2.159	0.000	0.000	0.000	0.000
11	A	822	LEU	0	-0.063	-0.029	12.800	0.123	0.123	0.000	0.000	0.000	0.000
12	A	823	LYS	1	0.811	0.905	15.477	16.483	16.483	0.000	0.000	0.000	0.000
13	A	824	TYR	0	0.043	0.010	18.964	0.139	0.139	0.000	0.000	0.000	0.000
14	A	825	ILE	0	-0.051	-0.012	21.604	0.319	0.319	0.000	0.000	0.000	0.000
15	A	826	SER	0	0.017	0.005	24.341	0.607	0.607	0.000	0.000	0.000	0.000
16	A	827	GLN	0	-0.021	-0.011	24.765	-0.142	-0.142	0.000	0.000	0.000	0.000
17	A	828	LEU	0	-0.024	-0.014	22.956	0.276	0.276	0.000	0.000	0.000	0.000
18	A	829	GLY	0	0.004	0.000	26.529	0.336	0.336	0.000	0.000	0.000	0.000
19	A	830	LYS	1	0.919	0.962	26.615	9.080	9.080	0.000	0.000	0.000	0.000
20	A	831	GLY	0	0.046	0.030	27.769	0.287	0.287	0.000	0.000	0.000	0.000
21	A	832	ASN	0	-0.035	-0.029	28.876	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	833	PHE	0	0.036	0.016	25.855	0.073	0.073	0.000	0.000	0.000	0.000
23	A	834	GLY	0	0.039	0.028	23.801	-0.466	-0.466	0.000	0.000	0.000	0.000
24	A	835	SER	0	-0.102	-0.049	23.242	0.401	0.401	0.000	0.000	0.000	0.000
25	A	836	VAL	0	0.010	-0.003	21.390	-0.596	-0.596	0.000	0.000	0.000	0.000
26	A	837	GLU	-1	-0.831	-0.902	21.364	-12.228	-12.228	0.000	0.000	0.000	0.000
27	A	838	LEU	0	-0.018	0.006	20.859	-0.666	-0.666	0.000	0.000	0.000	0.000
28	A	839	CYS	0	0.001	-0.001	17.494	0.291	0.291	0.000	0.000	0.000	0.000
29	A	840	ARG	1	0.904	0.957	17.477	14.917	14.917	0.000	0.000	0.000	0.000
30	A	841	TYR	0	-0.009	0.000	7.427	0.392	0.392	0.000	0.000	0.000	0.000
31	A	842	ASP	-1	-0.784	-0.900	14.332	-17.258	-17.258	0.000	0.000	0.000	0.000
32	A	843	PRO	0	0.005	0.000	10.437	0.699	0.699	0.000	0.000	0.000	0.000
33	A	844	LEU	0	-0.017	0.003	12.565	-0.456	-0.456	0.000	0.000	0.000	0.000
34	A	845	GLY	0	-0.016	-0.001	15.204	0.923	0.923	0.000	0.000	0.000	0.000
35	A	846	ASP	-1	-0.818	-0.892	17.911	-15.614	-15.614	0.000	0.000	0.000	0.000
36	A	847	ASN	0	-0.071	-0.047	19.552	0.500	0.500	0.000	0.000	0.000	0.000
37	A	848	THR	0	-0.033	-0.040	18.387	0.204	0.204	0.000	0.000	0.000	0.000
38	A	849	GLY	0	0.008	0.017	16.134	-0.233	-0.233	0.000	0.000	0.000	0.000
39	A	850	ALA	0	-0.002	-0.002	15.110	1.087	1.087	0.000	0.000	0.000	0.000
40	A	851	LEU	0	0.000	0.000	16.798	-0.332	-0.332	0.000	0.000	0.000	0.000
41	A	852	VAL	0	-0.052	-0.033	13.950	-0.763	-0.763	0.000	0.000	0.000	0.000
42	A	853	ALA	0	0.026	0.025	17.400	0.811	0.811	0.000	0.000	0.000	0.000
43	A	854	VAL	0	-0.017	-0.019	15.567	-1.141	-1.141	0.000	0.000	0.000	0.000
44	A	855	LYS	1	0.855	0.923	17.418	13.992	13.992	0.000	0.000	0.000	0.000
45	A	856	GLN	0	0.023	-0.004	17.359	-1.728	-1.728	0.000	0.000	0.000	0.000
46	A	857	LEU	0	-0.003	0.003	19.246	0.624	0.624	0.000	0.000	0.000	0.000
47	A	858	GLN	0	0.012	-0.024	21.532	-0.434	-0.434	0.000	0.000	0.000	0.000
48	A	859	HIS	0	-0.006	-0.007	24.654	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	860	SER	0	-0.024	-0.012	22.489	0.078	0.078	0.000	0.000	0.000	0.000
50	A	861	GLY	0	0.063	0.032	24.605	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	862	PRO	0	0.003	-0.024	22.801	-0.382	-0.382	0.000	0.000	0.000	0.000
52	A	863	ASP	-1	-0.885	-0.929	22.830	-10.461	-10.461	0.000	0.000	0.000	0.000
53	A	864	GLN	0	0.088	0.037	23.926	-0.357	-0.357	0.000	0.000	0.000	0.000
54	A	865	GLN	0	-0.048	-0.023	19.232	-0.775	-0.775	0.000	0.000	0.000	0.000
55	A	866	ARG	1	0.875	0.942	18.922	12.619	12.619	0.000	0.000	0.000	0.000
56	A	867	ASP	-1	-0.820	-0.903	20.535	-11.639	-11.639	0.000	0.000	0.000	0.000
57	A	868	PHE	0	-0.023	-0.006	16.295	-0.430	-0.430	0.000	0.000	0.000	0.000
58	A	869	GLN	0	-0.013	-0.019	15.185	-0.271	-0.271	0.000	0.000	0.000	0.000
59	A	870	ARG	1	0.853	0.920	16.473	11.362	11.362	0.000	0.000	0.000	0.000
60	A	871	GLU	-1	-0.754	-0.860	18.883	-13.800	-13.800	0.000	0.000	0.000	0.000
61	A	872	ILE	0	-0.019	-0.016	12.374	-0.599	-0.599	0.000	0.000	0.000	0.000
62	A	873	GLN	0	-0.086	-0.048	14.059	-0.142	-0.142	0.000	0.000	0.000	0.000
63	A	874	ILE	0	0.000	0.009	15.617	-0.111	-0.111	0.000	0.000	0.000	0.000
64	A	875	LEU	0	0.015	0.004	16.501	-0.260	-0.260	0.000	0.000	0.000	0.000
65	A	876	LYS	1	0.913	0.968	8.053	27.592	27.592	0.000	0.000	0.000	0.000
66	A	877	ALA	0	-0.025	-0.013	14.457	-0.701	-0.701	0.000	0.000	0.000	0.000
67	A	878	LEU	0	-0.066	-0.026	17.165	0.882	0.882	0.000	0.000	0.000	0.000
68	A	879	HIS	0	-0.033	-0.013	15.230	-0.382	-0.382	0.000	0.000	0.000	0.000
69	A	880	SER	0	0.023	-0.008	20.400	0.641	0.641	0.000	0.000	0.000	0.000
70	A	881	ASP	-1	-0.864	-0.922	23.149	-13.263	-13.263	0.000	0.000	0.000	0.000
71	A	882	PHE	0	0.010	0.006	24.963	0.068	0.068	0.000	0.000	0.000	0.000
72	A	883	ILE	0	-0.041	-0.013	21.607	0.383	0.383	0.000	0.000	0.000	0.000
73	A	884	VAL	0	-0.014	0.007	20.436	-0.418	-0.418	0.000	0.000	0.000	0.000
74	A	885	LYS	1	0.954	0.969	16.408	16.703	16.703	0.000	0.000	0.000	0.000
75	A	886	TYR	0	0.061	0.024	9.834	-1.310	-1.310	0.000	0.000	0.000	0.000
76	A	887	ARG	1	0.862	0.938	12.117	21.440	21.440	0.000	0.000	0.000	0.000
77	A	888	GLY	0	0.049	-0.002	9.210	-3.034	-3.034	0.000	0.000	0.000	0.000
78	A	889	VAL	0	-0.062	-0.011	7.606	2.846	2.846	0.000	0.000	0.000	0.000
79	A	890	SER	0	0.001	-0.012	8.490	-2.041	-2.041	0.000	0.000	0.000	0.000
81	A	892	GLY	0	0.048	0.028	10.471	-0.948	-0.948	0.000	0.000	0.000	0.000
82	A	893	PRO	0	0.013	0.012	12.343	0.370	0.370	0.000	0.000	0.000	0.000
83	A	894	GLY	0	0.050	0.044	14.885	0.387	0.387	0.000	0.000	0.000	0.000
84	A	895	ARG	1	0.906	0.933	14.451	14.394	14.394	0.000	0.000	0.000	0.000
85	A	896	GLN	0	0.055	0.039	18.272	0.380	0.380	0.000	0.000	0.000	0.000
86	A	897	SER	0	0.012	0.006	14.112	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	898	LEU	0	-0.065	-0.020	11.607	-0.764	-0.764	0.000	0.000	0.000	0.000
88	A	899	ARG	1	0.869	0.920	12.814	17.861	17.861	0.000	0.000	0.000	0.000
89	A	900	LEU	0	-0.011	0.008	12.648	-1.654	-1.654	0.000	0.000	0.000	0.000
90	A	901	VAL	0	-0.007	0.002	11.587	1.088	1.088	0.000	0.000	0.000	0.000
91	A	902	MET	0	0.011	0.000	14.011	-0.381	-0.381	0.000	0.000	0.000	0.000
92	A	903	GLU	-1	-0.802	-0.897	16.347	-15.673	-15.673	0.000	0.000	0.000	0.000
93	A	904	TYR	0	0.010	-0.004	18.357	0.526	0.526	0.000	0.000	0.000	0.000
94	A	905	LEU	0	0.022	0.017	21.332	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	906	PRO	0	0.003	-0.003	24.704	0.353	0.353	0.000	0.000	0.000	0.000
96	A	907	SER	0	-0.030	-0.008	27.280	0.423	0.423	0.000	0.000	0.000	0.000
97	A	908	GLY	0	-0.012	0.012	28.760	0.403	0.403	0.000	0.000	0.000	0.000
98	A	909	CYS	0	-0.052	-0.006	29.708	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	910	LEU	0	0.069	0.021	31.387	0.265	0.265	0.000	0.000	0.000	0.000
100	A	911	ARG	1	0.973	0.977	33.986	8.528	8.528	0.000	0.000	0.000	0.000
101	A	912	ASP	-1	-0.875	-0.955	34.613	-8.598	-8.598	0.000	0.000	0.000	0.000
102	A	913	PHE	0	-0.028	-0.013	34.371	0.201	0.201	0.000	0.000	0.000	0.000
103	A	914	LEU	0	0.008	0.007	36.553	0.203	0.203	0.000	0.000	0.000	0.000
104	A	915	GLN	0	-0.054	-0.050	39.594	0.161	0.161	0.000	0.000	0.000	0.000
105	A	916	ARG	1	0.831	0.917	34.412	8.957	8.957	0.000	0.000	0.000	0.000
106	A	917	HIS	0	0.038	0.027	37.256	0.318	0.318	0.000	0.000	0.000	0.000
107	A	918	ARG	1	0.962	0.990	41.662	6.974	6.974	0.000	0.000	0.000	0.000
108	A	919	ALA	0	-0.029	-0.013	44.136	0.063	0.063	0.000	0.000	0.000	0.000
109	A	920	ARG	1	0.779	0.857	38.521	8.224	8.224	0.000	0.000	0.000	0.000
110	A	921	LEU	0	-0.034	-0.001	39.391	-0.179	-0.179	0.000	0.000	0.000	0.000
111	A	922	ASP	-1	-0.792	-0.882	43.179	-7.216	-7.216	0.000	0.000	0.000	0.000
112	A	923	ALA	0	0.065	0.007	43.722	-0.173	-0.173	0.000	0.000	0.000	0.000
113	A	924	SER	0	0.022	0.014	43.817	-0.190	-0.190	0.000	0.000	0.000	0.000
114	A	925	ARG	1	0.860	0.919	37.601	8.117	8.117	0.000	0.000	0.000	0.000
115	A	926	LEU	0	0.006	0.006	39.149	-0.269	-0.269	0.000	0.000	0.000	0.000
116	A	927	LEU	0	0.017	0.026	39.873	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	928	LEU	0	-0.029	0.003	34.987	-0.169	-0.169	0.000	0.000	0.000	0.000
118	A	929	TYR	0	-0.047	-0.052	34.818	-0.197	-0.197	0.000	0.000	0.000	0.000
119	A	930	SER	0	0.000	-0.020	35.167	-0.186	-0.186	0.000	0.000	0.000	0.000
120	A	931	SER	0	-0.032	-0.026	36.448	-0.225	-0.225	0.000	0.000	0.000	0.000
121	A	932	GLN	0	0.008	-0.011	31.527	-0.290	-0.290	0.000	0.000	0.000	0.000
122	A	933	ILE	0	0.010	-0.001	31.374	-0.346	-0.346	0.000	0.000	0.000	0.000
123	A	934	CYS	0	-0.018	0.018	31.924	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	935	LYS	1	0.858	0.916	31.097	9.015	9.015	0.000	0.000	0.000	0.000
125	A	936	GLY	0	-0.014	-0.005	27.941	-0.350	-0.350	0.000	0.000	0.000	0.000
126	A	937	MET	0	-0.015	-0.003	28.078	-0.414	-0.414	0.000	0.000	0.000	0.000
127	A	938	GLU	-1	-0.844	-0.916	30.591	-9.228	-9.228	0.000	0.000	0.000	0.000
128	A	939	TYR	0	-0.027	0.007	22.247	-0.233	-0.233	0.000	0.000	0.000	0.000
129	A	940	LEU	0	0.017	0.006	24.270	-0.270	-0.270	0.000	0.000	0.000	0.000
130	A	941	GLY	0	0.026	0.009	27.082	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	942	SER	0	-0.053	-0.039	27.523	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	943	ARG	1	0.880	0.936	22.650	12.637	12.637	0.000	0.000	0.000	0.000
133	A	944	ARG	1	0.794	0.889	25.347	9.437	9.437	0.000	0.000	0.000	0.000
134	A	945	CYS	0	-0.044	-0.015	23.916	0.032	0.032	0.000	0.000	0.000	0.000
135	A	946	VAL	0	-0.004	0.012	26.798	0.262	0.262	0.000	0.000	0.000	0.000
136	A	947	HIS	0	-0.024	-0.030	26.038	0.014	0.014	0.000	0.000	0.000	0.000
137	A	948	ARG	1	0.929	0.954	28.084	9.192	9.192	0.000	0.000	0.000	0.000
138	A	949	ALA	0	-0.029	0.009	28.523	0.263	0.263	0.000	0.000	0.000	0.000
139	A	950	LEU	0	0.021	0.009	30.634	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	951	ALA	0	0.075	0.019	32.250	0.329	0.329	0.000	0.000	0.000	0.000
141	A	952	ALA	0	0.018	0.002	32.735	-0.338	-0.338	0.000	0.000	0.000	0.000
142	A	953	ARG	1	0.908	0.938	32.330	9.022	9.022	0.000	0.000	0.000	0.000
143	A	954	ASN	0	-0.083	-0.033	28.860	-0.153	-0.153	0.000	0.000	0.000	0.000
144	A	955	ILE	0	0.003	0.014	28.423	-0.367	-0.367	0.000	0.000	0.000	0.000
145	A	956	LEU	0	-0.010	-0.005	24.383	0.237	0.237	0.000	0.000	0.000	0.000
146	A	957	VAL	0	0.008	0.003	28.460	0.102	0.102	0.000	0.000	0.000	0.000
147	A	958	GLU	-1	-0.883	-0.938	24.252	-13.522	-13.522	0.000	0.000	0.000	0.000
148	A	959	SER	0	0.025	-0.006	27.745	0.155	0.155	0.000	0.000	0.000	0.000
149	A	960	GLU	-1	-0.794	-0.873	30.997	-8.491	-8.491	0.000	0.000	0.000	0.000
150	A	961	ALA	0	0.002	0.021	33.633	0.326	0.326	0.000	0.000	0.000	0.000
151	A	962	HIS	0	-0.018	-0.011	26.626	0.082	0.082	0.000	0.000	0.000	0.000
152	A	963	VAL	0	0.012	0.016	29.828	-0.132	-0.132	0.000	0.000	0.000	0.000
153	A	964	LYS	1	0.796	0.888	22.370	13.677	13.677	0.000	0.000	0.000	0.000
154	A	965	ILE	0	-0.016	0.005	26.270	0.158	0.158	0.000	0.000	0.000	0.000
155	A	966	ALA	0	0.015	-0.009	24.041	-0.692	-0.692	0.000	0.000	0.000	0.000
156	A	967	ASP	-1	-0.886	-0.954	24.099	-11.072	-11.072	0.000	0.000	0.000	0.000
157	A	968	PHE	0	0.039	0.014	21.398	0.297	0.297	0.000	0.000	0.000	0.000
158	A	969	GLY	0	-0.018	-0.007	23.255	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	970	LEU	0	-0.044	-0.014	24.235	0.171	0.171	0.000	0.000	0.000	0.000
160	A	971	ALA	0	-0.014	0.016	23.638	0.274	0.274	0.000	0.000	0.000	0.000
161	A	972	LYS	1	0.886	0.933	24.256	9.818	9.818	0.000	0.000	0.000	0.000
162	A	973	LEU	0	-0.002	0.004	21.391	0.203	0.203	0.000	0.000	0.000	0.000
163	A	974	LEU	0	-0.042	-0.007	25.682	0.213	0.213	0.000	0.000	0.000	0.000
164	A	975	PRO	0	-0.020	0.000	27.850	-0.347	-0.347	0.000	0.000	0.000	0.000
165	A	976	LEU	0	-0.003	-0.012	26.560	0.029	0.029	0.000	0.000	0.000	0.000
166	A	977	ASP	-1	-0.879	-0.934	30.300	-8.783	-8.783	0.000	0.000	0.000	0.000
167	A	978	LYS	1	0.909	0.968	33.096	8.552	8.552	0.000	0.000	0.000	0.000
168	A	979	ASP	-1	-0.822	-0.908	33.057	-8.971	-8.971	0.000	0.000	0.000	0.000
169	A	980	TYR	0	0.017	-0.009	34.508	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	981	TYR	0	-0.031	-0.026	29.502	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	982	VAL	0	0.030	0.019	33.535	0.130	0.130	0.000	0.000	0.000	0.000
172	A	983	VAL	0	-0.085	-0.033	31.491	-0.330	-0.330	0.000	0.000	0.000	0.000
173	A	984	ARG	1	0.971	0.977	33.989	8.136	8.136	0.000	0.000	0.000	0.000
174	A	985	GLU	-1	-0.885	-0.942	35.410	-7.329	-7.329	0.000	0.000	0.000	0.000
175	A	986	PRO	0	-0.035	-0.006	33.460	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	987	GLY	0	0.001	0.000	33.500	0.151	0.151	0.000	0.000	0.000	0.000
177	A	988	GLN	0	-0.020	-0.028	34.584	0.073	0.073	0.000	0.000	0.000	0.000
178	A	989	SER	0	0.034	0.024	34.202	-0.323	-0.323	0.000	0.000	0.000	0.000
179	A	990	PRO	0	-0.044	-0.008	34.573	0.216	0.216	0.000	0.000	0.000	0.000
180	A	991	ILE	0	0.059	0.017	37.509	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	992	PHE	0	0.014	0.006	40.738	0.014	0.014	0.000	0.000	0.000	0.000
182	A	993	TRP	0	-0.044	-0.037	37.108	0.124	0.124	0.000	0.000	0.000	0.000
183	A	994	TYR	0	-0.044	-0.025	32.721	-0.203	-0.203	0.000	0.000	0.000	0.000
184	A	995	ALA	0	0.049	0.037	38.889	0.152	0.152	0.000	0.000	0.000	0.000
185	A	996	PRO	0	0.051	0.029	40.837	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	997	GLU	-1	-0.687	-0.825	39.956	-7.474	-7.474	0.000	0.000	0.000	0.000
187	A	998	SER	0	-0.093	-0.068	37.463	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	999	LEU	0	-0.088	-0.042	39.194	-0.114	-0.114	0.000	0.000	0.000	0.000
189	A	1000	SER	0	-0.026	-0.029	41.672	0.032	0.032	0.000	0.000	0.000	0.000
190	A	1001	ASP	-1	-0.864	-0.901	42.210	-6.737	-6.737	0.000	0.000	0.000	0.000
191	A	1002	ASN	0	-0.049	-0.022	36.979	-0.235	-0.235	0.000	0.000	0.000	0.000
192	A	1003	ILE	0	0.009	-0.002	36.593	-0.305	-0.305	0.000	0.000	0.000	0.000
193	A	1004	PHE	0	0.027	0.016	33.152	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	1005	SER	0	0.029	0.004	33.963	-0.090	-0.090	0.000	0.000	0.000	0.000
195	A	1006	ARG	1	0.913	0.978	31.069	9.256	9.256	0.000	0.000	0.000	0.000
196	A	1007	GLN	0	0.067	0.027	33.965	-0.254	-0.254	0.000	0.000	0.000	0.000
197	A	1008	SER	0	0.013	0.019	35.073	0.146	0.146	0.000	0.000	0.000	0.000
198	A	1009	ASP	-1	-0.735	-0.878	31.358	-9.652	-9.652	0.000	0.000	0.000	0.000
199	A	1010	VAL	0	-0.045	-0.016	34.721	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	1011	TRP	0	0.062	0.049	37.583	0.100	0.100	0.000	0.000	0.000	0.000
201	A	1012	SER	0	-0.032	-0.039	35.382	0.040	0.040	0.000	0.000	0.000	0.000
202	A	1013	PHE	0	-0.035	-0.023	35.077	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	1014	GLY	0	0.069	0.030	37.253	0.058	0.058	0.000	0.000	0.000	0.000
204	A	1015	VAL	0	-0.037	-0.009	39.485	0.138	0.138	0.000	0.000	0.000	0.000
205	A	1016	VAL	0	-0.035	-0.010	34.852	0.003	0.003	0.000	0.000	0.000	0.000
206	A	1017	LEU	0	0.004	0.008	38.229	0.015	0.015	0.000	0.000	0.000	0.000
207	A	1018	TYR	0	0.019	-0.006	41.027	0.111	0.111	0.000	0.000	0.000	0.000
208	A	1019	GLU	-1	-0.780	-0.882	37.482	-8.348	-8.348	0.000	0.000	0.000	0.000
209	A	1020	LEU	0	-0.052	-0.022	37.377	0.009	0.009	0.000	0.000	0.000	0.000
210	A	1021	PHE	0	0.015	0.001	40.906	0.071	0.071	0.000	0.000	0.000	0.000
211	A	1022	THR	0	-0.001	-0.019	44.089	0.152	0.152	0.000	0.000	0.000	0.000
212	A	1023	TYR	0	-0.070	-0.051	42.289	0.090	0.090	0.000	0.000	0.000	0.000
213	A	1024	CYS	0	-0.080	-0.022	39.510	-0.201	-0.201	0.000	0.000	0.000	0.000
214	A	1025	ASP	-1	-0.833	-0.893	42.098	-6.736	-6.736	0.000	0.000	0.000	0.000
215	A	1026	LYS	1	0.919	0.944	41.451	7.513	7.513	0.000	0.000	0.000	0.000
216	A	1027	SER	0	-0.051	-0.031	45.899	0.087	0.087	0.000	0.000	0.000	0.000
217	A	1028	CYS	0	0.059	0.044	47.442	0.112	0.112	0.000	0.000	0.000	0.000
218	A	1029	SER	0	-0.004	0.010	44.011	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	1030	PRO	0	0.038	0.009	42.036	0.132	0.132	0.000	0.000	0.000	0.000
220	A	1031	SER	0	0.008	0.010	44.463	0.043	0.043	0.000	0.000	0.000	0.000
221	A	1032	ALA	0	-0.042	-0.013	46.148	0.124	0.124	0.000	0.000	0.000	0.000
222	A	1033	GLU	-1	-0.826	-0.931	48.737	-5.983	-5.983	0.000	0.000	0.000	0.000
223	A	1034	PHE	0	0.045	0.017	48.118	0.101	0.101	0.000	0.000	0.000	0.000
224	A	1035	LEU	0	-0.040	-0.037	49.268	0.110	0.110	0.000	0.000	0.000	0.000
225	A	1036	ARG	1	0.793	0.901	52.102	6.064	6.064	0.000	0.000	0.000	0.000
226	A	1037	MET	0	-0.028	-0.005	51.616	0.055	0.055	0.000	0.000	0.000	0.000
227	A	1038	MET	0	-0.036	0.010	52.773	0.049	0.049	0.000	0.000	0.000	0.000
228	A	1039	GLY	0	0.048	0.034	55.522	0.060	0.060	0.000	0.000	0.000	0.000
229	A	1040	SER	0	-0.073	-0.065	58.390	-0.061	-0.061	0.000	0.000	0.000	0.000
230	A	1041	GLU	-1	-0.913	-0.947	57.266	-5.370	-5.370	0.000	0.000	0.000	0.000
231	A	1042	ARG	1	0.915	0.942	55.327	5.312	5.312	0.000	0.000	0.000	0.000
232	A	1043	ASP	-1	-0.917	-0.953	53.966	-5.579	-5.579	0.000	0.000	0.000	0.000
233	A	1044	VAL	0	0.015	0.020	53.492	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	1045	PRO	0	-0.022	-0.017	49.419	-0.104	-0.104	0.000	0.000	0.000	0.000
235	A	1046	ALA	0	0.027	0.007	47.046	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	1047	LEU	0	0.018	0.006	43.191	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	1048	SER	0	0.032	0.011	46.652	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	1049	ARG	1	0.876	0.920	49.864	5.605	5.605	0.000	0.000	0.000	0.000
239	A	1050	LEU	0	-0.040	-0.016	44.414	0.031	0.031	0.000	0.000	0.000	0.000
240	A	1051	LEU	0	-0.013	-0.016	45.272	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	1052	GLU	-1	-0.863	-0.914	48.890	-5.604	-5.604	0.000	0.000	0.000	0.000
242	A	1053	LEU	0	-0.009	0.002	51.225	0.031	0.031	0.000	0.000	0.000	0.000
243	A	1054	LEU	0	-0.071	-0.040	45.735	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	1055	GLU	-1	-0.919	-0.945	50.078	-6.047	-6.047	0.000	0.000	0.000	0.000
245	A	1056	GLU	-1	-0.898	-0.945	52.282	-5.446	-5.446	0.000	0.000	0.000	0.000
246	A	1057	GLY	0	-0.026	-0.005	52.661	0.074	0.074	0.000	0.000	0.000	0.000
247	A	1058	GLN	0	-0.032	-0.008	52.566	-0.045	-0.045	0.000	0.000	0.000	0.000
248	A	1059	ARG	1	0.753	0.855	47.642	6.227	6.227	0.000	0.000	0.000	0.000
249	A	1060	LEU	0	0.005	0.014	44.739	0.080	0.080	0.000	0.000	0.000	0.000
250	A	1061	PRO	0	0.019	0.015	49.019	0.023	0.023	0.000	0.000	0.000	0.000
251	A	1062	ALA	0	0.026	0.006	49.639	-0.151	-0.151	0.000	0.000	0.000	0.000
252	A	1063	PRO	0	-0.018	-0.011	46.702	0.089	0.089	0.000	0.000	0.000	0.000
253	A	1064	PRO	0	0.014	-0.007	49.927	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	1065	ALA	0	-0.005	0.011	47.805	0.058	0.058	0.000	0.000	0.000	0.000
255	A	1066	CYS	0	-0.073	-0.033	47.785	-0.173	-0.173	0.000	0.000	0.000	0.000
256	A	1067	PRO	0	0.018	0.023	47.226	0.134	0.134	0.000	0.000	0.000	0.000
257	A	1068	ALA	0	0.052	0.027	49.638	-0.064	-0.064	0.000	0.000	0.000	0.000
258	A	1069	GLU	-1	-0.852	-0.934	48.846	-6.360	-6.360	0.000	0.000	0.000	0.000
259	A	1070	VAL	0	0.003	-0.006	44.075	-0.111	-0.111	0.000	0.000	0.000	0.000
260	A	1071	HIS	0	0.034	0.003	46.194	0.013	0.013	0.000	0.000	0.000	0.000
261	A	1072	GLU	-1	-0.883	-0.941	48.713	-6.157	-6.157	0.000	0.000	0.000	0.000
262	A	1073	LEU	0	-0.014	-0.013	43.173	-0.074	-0.074	0.000	0.000	0.000	0.000
263	A	1074	MET	0	-0.055	-0.015	44.142	-0.068	-0.068	0.000	0.000	0.000	0.000
264	A	1075	LYS	1	0.903	0.958	45.213	6.040	6.040	0.000	0.000	0.000	0.000
265	A	1076	LEU	0	0.001	0.011	45.749	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	1077	CYS	0	-0.092	-0.057	41.412	-0.147	-0.147	0.000	0.000	0.000	0.000
267	A	1078	TRP	0	-0.015	-0.012	42.158	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	1079	ALA	0	0.092	0.053	45.102	0.170	0.170	0.000	0.000	0.000	0.000
269	A	1080	PRO	0	0.035	0.010	45.654	-0.148	-0.148	0.000	0.000	0.000	0.000
270	A	1081	SER	0	0.055	0.047	45.944	-0.170	-0.170	0.000	0.000	0.000	0.000
271	A	1082	PRO	0	0.017	-0.010	40.726	-0.066	-0.066	0.000	0.000	0.000	0.000
272	A	1083	GLN	0	-0.064	-0.048	41.630	-0.093	-0.093	0.000	0.000	0.000	0.000
273	A	1084	ASP	-1	-0.877	-0.928	43.894	-6.411	-6.411	0.000	0.000	0.000	0.000
274	A	1085	ARG	1	0.644	0.799	40.451	7.307	7.307	0.000	0.000	0.000	0.000
275	A	1086	PRO	0	0.001	0.017	41.830	-0.088	-0.088	0.000	0.000	0.000	0.000
276	A	1087	SER	0	0.034	-0.001	37.360	-0.170	-0.170	0.000	0.000	0.000	0.000
277	A	1088	PHE	0	0.063	0.005	33.651	0.060	0.060	0.000	0.000	0.000	0.000
278	A	1089	SER	0	-0.018	-0.028	35.022	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	1090	ALA	0	-0.056	-0.015	37.247	0.120	0.120	0.000	0.000	0.000	0.000
280	A	1091	LEU	0	-0.011	-0.008	38.291	0.127	0.127	0.000	0.000	0.000	0.000
281	A	1092	GLY	0	0.060	0.013	37.355	0.084	0.084	0.000	0.000	0.000	0.000
282	A	1093	PRO	0	0.009	0.003	38.210	0.064	0.064	0.000	0.000	0.000	0.000
283	A	1094	GLN	0	0.011	0.013	40.926	0.212	0.212	0.000	0.000	0.000	0.000
284	A	1095	LEU	0	0.008	0.001	38.759	0.095	0.095	0.000	0.000	0.000	0.000
285	A	1096	ASP	-1	-0.796	-0.863	37.829	-8.675	-8.675	0.000	0.000	0.000	0.000
286	A	1097	MET	0	-0.056	-0.026	40.636	0.091	0.091	0.000	0.000	0.000	0.000
287	A	1098	LEU	0	0.027	0.016	44.267	0.083	0.083	0.000	0.000	0.000	0.000
288	A	1099	TRP	0	0.014	0.018	37.839	-0.045	-0.045	0.000	0.000	0.000	0.000
289	A	1100	SER	0	-0.046	-0.018	42.006	0.045	0.045	0.000	0.000	0.000	0.000
290	A	1101	GLY	0	0.014	-0.003	43.313	0.044	0.044	0.000	0.000	0.000	0.000
291	A	1102	SER	0	-0.058	-0.043	45.413	0.134	0.134	0.000	0.000	0.000	0.000
292	A	1103	ARG	0	-0.038	0.014	40.412	0.746	0.746	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:812:GLN)