FMO DATABASE

FMODB ID: 557MZ

Calculation Name: 5G6V-A-Xray547

Preferred Name: Serine/threonine-protein kinase PCTAIRE-1

Target Type: SINGLE PROTEIN

Ligand Name: 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1h-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-n-methylpyridine-2-carboxamide | 1,2-ethanediol

Ligand 3-letter code: 919 | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5G6V

Chain ID: A

ChEMBL ID: CHEMBL4597

UniProt ID: Q00536

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	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4823446.790365
FMO2-HF: Nuclear repulsion	4698326.616369
FMO2-HF: Total energy	-125120.173996
FMO2-MP2: Total energy	-125487.90979

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:162:MET)

Summations of interaction energy for fragment #1(A:162:MET)

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.
-49.644	-45.476	0.733	-2.08	-2.821	-0.014

Interaction energy analysis for fragmet #1(A:162:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.927

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	164	THR	0	-0.022	-0.020	2.793	-11.685	-8.351	0.279	-1.864	-1.749	-0.013
4	A	165	TYR	0	0.029	-0.022	5.173	5.651	5.709	-0.001	-0.009	-0.048	0.000
25	A	186	LEU	0	-0.066	-0.019	2.511	-1.770	-0.994	0.455	-0.207	-1.024	-0.001
5	A	166	ILE	0	-0.063	-0.024	8.903	0.233	0.233	0.000	0.000	0.000	0.000
6	A	167	LYS	1	0.837	0.913	12.360	19.937	19.937	0.000	0.000	0.000	0.000
7	A	168	LEU	0	-0.061	-0.030	15.252	0.292	0.292	0.000	0.000	0.000	0.000
8	A	169	ASP	-1	-0.778	-0.870	18.473	-12.282	-12.282	0.000	0.000	0.000	0.000
9	A	170	LYS	1	0.784	0.880	19.789	12.210	12.210	0.000	0.000	0.000	0.000
10	A	171	LEU	0	0.003	-0.005	19.868	0.535	0.535	0.000	0.000	0.000	0.000
11	A	172	GLY	0	0.038	0.015	22.628	0.649	0.649	0.000	0.000	0.000	0.000
12	A	173	GLU	-1	-0.875	-0.917	22.809	-13.341	-13.341	0.000	0.000	0.000	0.000
13	A	174	GLY	0	0.034	0.005	24.590	0.502	0.502	0.000	0.000	0.000	0.000
14	A	175	THR	0	-0.028	-0.013	25.484	-0.238	-0.238	0.000	0.000	0.000	0.000
15	A	176	TYR	0	0.026	0.016	21.844	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	177	ALA	0	0.010	0.001	20.047	-0.768	-0.768	0.000	0.000	0.000	0.000
17	A	178	THR	0	-0.045	-0.010	19.352	0.937	0.937	0.000	0.000	0.000	0.000
18	A	179	VAL	0	0.014	0.007	18.461	-1.044	-1.044	0.000	0.000	0.000	0.000
19	A	180	TYR	0	0.018	-0.007	16.132	1.064	1.064	0.000	0.000	0.000	0.000
20	A	181	LYS	1	0.969	1.004	17.277	14.350	14.350	0.000	0.000	0.000	0.000
21	A	182	GLY	0	0.028	-0.007	14.204	0.016	0.016	0.000	0.000	0.000	0.000
22	A	183	LYS	1	0.844	0.921	12.637	21.151	21.151	0.000	0.000	0.000	0.000
23	A	184	SER	0	-0.032	-0.051	7.755	-2.241	-2.241	0.000	0.000	0.000	0.000
24	A	185	LYS	1	0.905	0.941	6.477	34.022	34.022	0.000	0.000	0.000	0.000
26	A	187	THR	0	0.018	-0.018	5.507	3.293	3.293	0.000	0.000	0.000	0.000
27	A	188	ASP	-1	-0.850	-0.898	8.973	-19.391	-19.391	0.000	0.000	0.000	0.000
28	A	189	ASN	0	0.008	0.006	11.472	2.903	2.903	0.000	0.000	0.000	0.000
29	A	190	LEU	0	-0.014	-0.008	13.033	-1.247	-1.247	0.000	0.000	0.000	0.000
30	A	191	VAL	0	-0.011	-0.009	11.267	-0.269	-0.269	0.000	0.000	0.000	0.000
31	A	192	ALA	0	0.002	0.004	14.665	1.142	1.142	0.000	0.000	0.000	0.000
32	A	193	LEU	0	-0.022	-0.010	10.888	-1.197	-1.197	0.000	0.000	0.000	0.000
33	A	194	LYS	1	0.881	0.916	14.464	16.879	16.879	0.000	0.000	0.000	0.000
34	A	195	GLU	-1	-0.840	-0.900	14.350	-20.879	-20.879	0.000	0.000	0.000	0.000
35	A	196	ILE	0	-0.004	-0.014	15.749	1.499	1.499	0.000	0.000	0.000	0.000
36	A	197	ARG	1	0.785	0.886	16.940	13.053	13.053	0.000	0.000	0.000	0.000
37	A	198	LEU	0	-0.011	-0.002	15.458	0.651	0.651	0.000	0.000	0.000	0.000
38	A	199	GLU	-1	-0.870	-0.927	19.529	-12.718	-12.718	0.000	0.000	0.000	0.000
39	A	200	HIS	0	0.042	0.028	23.055	0.301	0.301	0.000	0.000	0.000	0.000
40	A	201	GLU	-1	-0.906	-0.946	22.416	-14.257	-14.257	0.000	0.000	0.000	0.000
41	A	202	GLU	-1	-0.959	-0.997	21.650	-13.173	-13.173	0.000	0.000	0.000	0.000
42	A	203	GLY	0	-0.004	0.011	18.409	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	204	ALA	0	-0.022	-0.035	16.472	-1.456	-1.456	0.000	0.000	0.000	0.000
44	A	205	PRO	0	0.057	0.058	18.447	0.567	0.567	0.000	0.000	0.000	0.000
45	A	206	CYS	0	0.014	-0.022	20.690	-0.448	-0.448	0.000	0.000	0.000	0.000
46	A	207	THR	0	-0.013	-0.003	22.842	-0.171	-0.171	0.000	0.000	0.000	0.000
47	A	208	ALA	0	0.074	0.041	17.625	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	209	ILE	0	0.003	0.007	18.160	-0.671	-0.671	0.000	0.000	0.000	0.000
49	A	210	ARG	1	0.958	0.983	19.210	11.653	11.653	0.000	0.000	0.000	0.000
50	A	211	GLU	-1	-0.806	-0.872	18.764	-15.752	-15.752	0.000	0.000	0.000	0.000
51	A	212	VAL	0	0.018	-0.004	14.619	-0.349	-0.349	0.000	0.000	0.000	0.000
52	A	213	SER	0	-0.087	-0.044	17.163	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	214	LEU	0	0.042	0.013	19.644	0.077	0.077	0.000	0.000	0.000	0.000
54	A	215	LEU	0	-0.001	-0.012	17.825	0.264	0.264	0.000	0.000	0.000	0.000
55	A	216	LYS	1	0.929	0.995	12.132	21.967	21.967	0.000	0.000	0.000	0.000
56	A	217	ASP	-1	-0.919	-0.960	18.037	-14.030	-14.030	0.000	0.000	0.000	0.000
57	A	218	LEU	0	-0.080	-0.041	21.768	0.569	0.569	0.000	0.000	0.000	0.000
58	A	219	LYS	1	0.839	0.911	20.279	14.073	14.073	0.000	0.000	0.000	0.000
59	A	220	HIS	0	0.026	0.010	22.479	0.227	0.227	0.000	0.000	0.000	0.000
60	A	221	ALA	0	-0.002	-0.003	23.020	-0.508	-0.508	0.000	0.000	0.000	0.000
61	A	222	ASN	0	-0.016	-0.020	24.335	0.070	0.070	0.000	0.000	0.000	0.000
62	A	223	ILE	0	-0.013	0.004	22.285	0.446	0.446	0.000	0.000	0.000	0.000
63	A	224	VAL	0	-0.011	0.000	19.663	-0.480	-0.480	0.000	0.000	0.000	0.000
64	A	225	THR	0	0.027	0.014	15.773	0.158	0.158	0.000	0.000	0.000	0.000
65	A	226	LEU	0	-0.026	-0.012	13.172	-0.702	-0.702	0.000	0.000	0.000	0.000
66	A	227	HIS	0	-0.061	-0.036	8.138	2.716	2.716	0.000	0.000	0.000	0.000
67	A	228	ASP	-1	-0.818	-0.888	5.505	-51.665	-51.665	0.000	0.000	0.000	0.000
68	A	229	ILE	0	-0.069	-0.051	7.508	4.181	4.181	0.000	0.000	0.000	0.000
69	A	230	ILE	0	-0.016	0.005	5.974	-3.970	-3.970	0.000	0.000	0.000	0.000
70	A	231	HIS	0	-0.028	-0.024	8.080	2.716	2.716	0.000	0.000	0.000	0.000
71	A	232	THR	0	-0.034	-0.024	9.136	-2.002	-2.002	0.000	0.000	0.000	0.000
72	A	233	GLU	-1	-0.895	-0.951	11.680	-16.456	-16.456	0.000	0.000	0.000	0.000
73	A	234	LYS	1	0.976	0.997	14.851	16.766	16.766	0.000	0.000	0.000	0.000
74	A	235	SER	0	-0.013	-0.013	12.482	0.895	0.895	0.000	0.000	0.000	0.000
75	A	236	LEU	0	0.019	0.026	12.281	-1.742	-1.742	0.000	0.000	0.000	0.000
76	A	237	THR	0	-0.023	-0.026	10.516	1.613	1.613	0.000	0.000	0.000	0.000
77	A	238	LEU	0	0.001	0.011	11.121	-2.105	-2.105	0.000	0.000	0.000	0.000
78	A	239	VAL	0	-0.034	-0.010	8.447	1.357	1.357	0.000	0.000	0.000	0.000
79	A	240	PHE	0	0.027	0.005	11.758	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	241	GLU	-1	-0.870	-0.948	14.446	-19.458	-19.458	0.000	0.000	0.000	0.000
81	A	242	TYR	0	-0.061	-0.027	15.889	0.804	0.804	0.000	0.000	0.000	0.000
82	A	243	LEU	0	-0.020	-0.019	18.407	0.179	0.179	0.000	0.000	0.000	0.000
83	A	244	ASP	-1	-0.875	-0.948	22.129	-13.583	-13.583	0.000	0.000	0.000	0.000
84	A	245	LYS	1	0.847	0.924	24.626	10.658	10.658	0.000	0.000	0.000	0.000
85	A	246	ASP	-1	-0.804	-0.874	26.785	-11.061	-11.061	0.000	0.000	0.000	0.000
86	A	247	LEU	0	0.023	0.003	28.556	0.259	0.259	0.000	0.000	0.000	0.000
87	A	248	LYS	1	0.892	0.945	31.998	8.822	8.822	0.000	0.000	0.000	0.000
88	A	249	GLN	0	-0.042	-0.038	27.102	0.087	0.087	0.000	0.000	0.000	0.000
89	A	250	TYR	0	-0.041	-0.049	30.689	0.089	0.089	0.000	0.000	0.000	0.000
90	A	251	LEU	0	-0.023	-0.013	33.080	0.233	0.233	0.000	0.000	0.000	0.000
91	A	252	ASP	-1	-0.849	-0.923	35.728	-8.398	-8.398	0.000	0.000	0.000	0.000
92	A	253	ASP	-1	-0.826	-0.894	32.645	-9.804	-9.804	0.000	0.000	0.000	0.000
93	A	254	CYS	0	-0.104	-0.039	36.182	0.102	0.102	0.000	0.000	0.000	0.000
94	A	255	GLY	0	0.015	0.010	38.832	0.255	0.255	0.000	0.000	0.000	0.000
95	A	256	ASN	0	-0.088	-0.047	39.946	0.112	0.112	0.000	0.000	0.000	0.000
96	A	257	ILE	0	-0.056	-0.026	41.070	0.144	0.144	0.000	0.000	0.000	0.000
97	A	258	ILE	0	0.037	0.033	36.048	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	259	ASN	0	0.006	0.003	39.424	0.334	0.334	0.000	0.000	0.000	0.000
99	A	260	MET	0	0.019	0.002	40.079	-0.206	-0.206	0.000	0.000	0.000	0.000
100	A	261	HIS	0	-0.030	0.000	37.949	0.113	0.113	0.000	0.000	0.000	0.000
101	A	262	ASN	0	-0.003	-0.021	35.963	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	263	VAL	0	0.040	0.021	36.355	-0.206	-0.206	0.000	0.000	0.000	0.000
103	A	264	LYS	1	0.855	0.941	37.874	7.294	7.294	0.000	0.000	0.000	0.000
104	A	265	LEU	0	0.003	-0.004	34.361	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	266	PHE	0	-0.019	-0.006	32.072	-0.305	-0.305	0.000	0.000	0.000	0.000
106	A	267	LEU	0	0.014	0.011	33.697	-0.205	-0.205	0.000	0.000	0.000	0.000
107	A	268	PHE	0	0.029	0.005	34.319	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	269	GLN	0	-0.029	-0.022	29.333	-0.512	-0.512	0.000	0.000	0.000	0.000
109	A	270	LEU	0	0.015	0.022	31.014	-0.261	-0.261	0.000	0.000	0.000	0.000
110	A	271	LEU	0	-0.007	-0.003	32.540	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	272	ARG	1	0.866	0.909	28.282	10.820	10.820	0.000	0.000	0.000	0.000
112	A	273	GLY	0	0.005	0.006	28.943	-0.146	-0.146	0.000	0.000	0.000	0.000
113	A	274	LEU	0	0.010	0.003	29.680	-0.164	-0.164	0.000	0.000	0.000	0.000
114	A	275	ALA	0	0.032	0.011	32.227	0.058	0.058	0.000	0.000	0.000	0.000
115	A	276	TYR	0	-0.035	0.013	25.546	-0.125	-0.125	0.000	0.000	0.000	0.000
116	A	277	CYS	0	-0.040	-0.027	28.549	-0.178	-0.178	0.000	0.000	0.000	0.000
117	A	278	HIS	0	-0.057	-0.052	30.111	0.204	0.204	0.000	0.000	0.000	0.000
118	A	279	ARG	1	0.827	0.906	30.302	10.235	10.235	0.000	0.000	0.000	0.000
119	A	280	GLN	0	-0.085	-0.041	27.534	0.284	0.284	0.000	0.000	0.000	0.000
120	A	281	LYS	1	0.907	0.950	30.267	8.892	8.892	0.000	0.000	0.000	0.000
121	A	282	VAL	0	-0.018	0.002	27.458	0.039	0.039	0.000	0.000	0.000	0.000
122	A	283	LEU	0	-0.010	0.002	30.837	0.118	0.118	0.000	0.000	0.000	0.000
123	A	284	HIS	0	-0.054	-0.038	27.948	0.083	0.083	0.000	0.000	0.000	0.000
124	A	285	ARG	1	0.790	0.857	28.561	10.369	10.369	0.000	0.000	0.000	0.000
125	A	286	ASP	-1	-0.846	-0.893	31.083	-9.756	-9.756	0.000	0.000	0.000	0.000
126	A	287	LEU	0	0.004	0.010	31.653	-0.280	-0.280	0.000	0.000	0.000	0.000
127	A	288	LYS	1	0.892	0.925	30.370	10.641	10.641	0.000	0.000	0.000	0.000
128	A	289	PRO	0	0.031	0.010	31.930	-0.378	-0.378	0.000	0.000	0.000	0.000
129	A	290	GLN	0	0.030	0.020	27.079	0.090	0.090	0.000	0.000	0.000	0.000
130	A	291	ASN	0	-0.030	-0.020	27.423	-0.847	-0.847	0.000	0.000	0.000	0.000
131	A	292	LEU	0	-0.035	-0.008	27.807	-0.172	-0.172	0.000	0.000	0.000	0.000
132	A	293	LEU	0	0.024	0.014	22.521	0.110	0.110	0.000	0.000	0.000	0.000
133	A	294	ILE	0	0.010	-0.005	26.316	0.103	0.103	0.000	0.000	0.000	0.000
134	A	295	ASN	0	-0.035	-0.022	22.819	0.352	0.352	0.000	0.000	0.000	0.000
135	A	296	GLU	-1	-0.913	-0.958	25.365	-11.678	-11.678	0.000	0.000	0.000	0.000
136	A	297	ARG	1	0.796	0.899	25.035	12.434	12.434	0.000	0.000	0.000	0.000
137	A	298	GLY	0	0.031	0.019	27.834	0.398	0.398	0.000	0.000	0.000	0.000
138	A	299	GLU	-1	-0.824	-0.875	24.062	-12.850	-12.850	0.000	0.000	0.000	0.000
139	A	300	LEU	0	-0.006	0.002	26.606	-0.264	-0.264	0.000	0.000	0.000	0.000
140	A	301	LYS	1	0.835	0.924	20.020	15.368	15.368	0.000	0.000	0.000	0.000
141	A	302	LEU	0	0.000	0.003	25.472	0.068	0.068	0.000	0.000	0.000	0.000
142	A	303	ALA	0	0.022	0.007	23.646	-0.663	-0.663	0.000	0.000	0.000	0.000
143	A	304	ASP	-1	-0.825	-0.907	23.721	-11.035	-11.035	0.000	0.000	0.000	0.000
144	A	305	PHE	0	-0.033	-0.012	22.342	-0.725	-0.725	0.000	0.000	0.000	0.000
145	A	306	GLY	0	-0.012	-0.004	25.115	-0.221	-0.221	0.000	0.000	0.000	0.000
146	A	307	LEU	0	-0.081	-0.028	26.605	0.415	0.415	0.000	0.000	0.000	0.000
147	A	308	ALA	0	-0.005	-0.013	23.685	0.024	0.024	0.000	0.000	0.000	0.000
148	A	309	ARG	1	0.923	0.968	25.698	10.563	10.563	0.000	0.000	0.000	0.000
149	A	310	ALA	0	0.043	0.011	26.976	-0.389	-0.389	0.000	0.000	0.000	0.000
150	A	311	LYS	1	0.824	0.902	25.466	12.541	12.541	0.000	0.000	0.000	0.000
151	A	312	SER	0	-0.073	-0.052	27.914	0.378	0.378	0.000	0.000	0.000	0.000
152	A	313	ILE	0	0.011	0.003	31.019	-0.263	-0.263	0.000	0.000	0.000	0.000
153	A	314	PRO	0	-0.015	-0.025	33.360	0.262	0.262	0.000	0.000	0.000	0.000
154	A	315	THR	0	-0.024	-0.007	36.564	0.196	0.196	0.000	0.000	0.000	0.000
155	A	316	LYS	1	0.871	0.938	36.670	8.436	8.436	0.000	0.000	0.000	0.000
156	A	317	THR	0	0.009	0.004	36.896	0.166	0.166	0.000	0.000	0.000	0.000
157	A	318	TYR	0	0.031	0.027	31.809	0.036	0.036	0.000	0.000	0.000	0.000
158	A	319	ASP	-1	-0.792	-0.876	34.343	-9.581	-9.581	0.000	0.000	0.000	0.000
159	A	320	ASN	0	-0.047	-0.031	33.382	-0.068	-0.068	0.000	0.000	0.000	0.000
160	A	321	GLU	-1	-0.884	-0.927	35.271	-8.058	-8.058	0.000	0.000	0.000	0.000
161	A	322	VAL	0	-0.017	-0.014	36.674	-0.227	-0.227	0.000	0.000	0.000	0.000
162	A	323	VAL	0	0.038	0.015	35.261	0.166	0.166	0.000	0.000	0.000	0.000
163	A	324	THR	0	-0.054	-0.031	37.064	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	325	LEU	0	-0.004	0.002	38.109	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	326	TRP	0	-0.001	0.017	39.846	0.022	0.022	0.000	0.000	0.000	0.000
166	A	327	TYR	0	-0.038	-0.060	37.054	0.067	0.067	0.000	0.000	0.000	0.000
167	A	328	ARG	1	0.925	0.971	37.664	8.112	8.112	0.000	0.000	0.000	0.000
168	A	329	PRO	0	0.001	-0.004	40.477	0.148	0.148	0.000	0.000	0.000	0.000
169	A	330	PRO	0	0.015	0.014	43.726	0.006	0.006	0.000	0.000	0.000	0.000
170	A	331	ASP	-1	-0.723	-0.869	45.669	-7.001	-7.001	0.000	0.000	0.000	0.000
171	A	332	ILE	0	-0.063	-0.039	41.450	0.030	0.030	0.000	0.000	0.000	0.000
172	A	333	LEU	0	-0.072	-0.029	43.888	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	334	LEU	0	-0.003	0.006	46.620	0.124	0.124	0.000	0.000	0.000	0.000
174	A	335	GLY	0	0.088	0.057	48.137	0.114	0.114	0.000	0.000	0.000	0.000
175	A	336	SER	0	-0.059	-0.018	46.437	0.038	0.038	0.000	0.000	0.000	0.000
176	A	337	THR	0	0.024	-0.010	45.170	-0.106	-0.106	0.000	0.000	0.000	0.000
177	A	338	ASP	-1	-0.912	-0.934	43.986	-7.383	-7.383	0.000	0.000	0.000	0.000
178	A	339	TYR	0	-0.037	-0.018	39.006	-0.168	-0.168	0.000	0.000	0.000	0.000
179	A	340	SER	0	-0.019	-0.018	38.869	-0.277	-0.277	0.000	0.000	0.000	0.000
180	A	341	THR	0	0.032	-0.010	35.078	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	342	GLN	0	-0.028	-0.010	37.610	-0.291	-0.291	0.000	0.000	0.000	0.000
182	A	343	ILE	0	-0.001	0.009	37.740	0.134	0.134	0.000	0.000	0.000	0.000
183	A	344	ASP	-1	-0.715	-0.847	34.089	-9.435	-9.435	0.000	0.000	0.000	0.000
184	A	345	MET	0	-0.042	-0.010	37.127	-0.132	-0.132	0.000	0.000	0.000	0.000
185	A	346	TRP	0	0.043	0.032	39.796	0.141	0.141	0.000	0.000	0.000	0.000
186	A	347	GLY	0	0.061	0.034	37.851	0.071	0.071	0.000	0.000	0.000	0.000
187	A	348	VAL	0	-0.011	-0.017	36.026	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	349	GLY	0	0.022	0.014	38.294	0.033	0.033	0.000	0.000	0.000	0.000
189	A	350	CYS	0	-0.035	-0.015	40.361	0.127	0.127	0.000	0.000	0.000	0.000
190	A	351	ILE	0	-0.003	0.001	35.120	0.016	0.016	0.000	0.000	0.000	0.000
191	A	352	PHE	0	-0.029	-0.009	38.520	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	353	TYR	0	0.102	0.041	40.495	0.097	0.097	0.000	0.000	0.000	0.000
193	A	354	GLU	-1	-0.793	-0.854	38.910	-8.313	-8.313	0.000	0.000	0.000	0.000
194	A	355	MET	0	-0.057	-0.029	36.310	-0.124	-0.124	0.000	0.000	0.000	0.000
195	A	356	ALA	0	-0.010	-0.002	39.605	0.052	0.052	0.000	0.000	0.000	0.000
196	A	357	THR	0	-0.079	-0.061	43.184	0.157	0.157	0.000	0.000	0.000	0.000
197	A	358	GLY	0	0.043	0.034	41.298	0.119	0.119	0.000	0.000	0.000	0.000
198	A	359	ARG	1	0.860	0.914	41.876	6.751	6.751	0.000	0.000	0.000	0.000
199	A	360	PRO	0	-0.002	0.011	40.978	0.033	0.033	0.000	0.000	0.000	0.000
200	A	361	LEU	0	-0.008	-0.010	42.597	0.157	0.157	0.000	0.000	0.000	0.000
201	A	362	PHE	0	-0.003	-0.009	44.283	0.190	0.190	0.000	0.000	0.000	0.000
202	A	363	PRO	0	0.031	0.019	43.821	-0.134	-0.134	0.000	0.000	0.000	0.000
203	A	364	GLY	0	0.015	0.012	44.872	0.120	0.120	0.000	0.000	0.000	0.000
204	A	365	SER	0	-0.028	-0.026	44.141	-0.248	-0.248	0.000	0.000	0.000	0.000
205	A	366	THR	0	-0.022	-0.022	45.236	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	367	VAL	0	0.044	0.012	45.618	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	368	GLU	-1	-0.900	-0.939	47.557	-5.937	-5.937	0.000	0.000	0.000	0.000
208	A	369	GLU	-1	-0.835	-0.916	48.746	-6.529	-6.529	0.000	0.000	0.000	0.000
209	A	370	GLN	0	-0.012	-0.005	44.224	0.001	0.001	0.000	0.000	0.000	0.000
210	A	371	LEU	0	-0.004	-0.001	47.555	0.008	0.008	0.000	0.000	0.000	0.000
211	A	372	HIS	0	0.009	0.034	50.151	0.200	0.200	0.000	0.000	0.000	0.000
212	A	373	PHE	0	-0.004	-0.014	48.390	0.112	0.112	0.000	0.000	0.000	0.000
213	A	374	ILE	0	-0.005	0.004	46.157	0.031	0.031	0.000	0.000	0.000	0.000
214	A	375	PHE	0	0.018	-0.003	50.258	0.068	0.068	0.000	0.000	0.000	0.000
215	A	376	ARG	1	0.811	0.907	53.672	6.052	6.052	0.000	0.000	0.000	0.000
216	A	377	ILE	0	-0.034	-0.004	50.580	0.063	0.063	0.000	0.000	0.000	0.000
217	A	378	LEU	0	0.001	-0.014	49.692	0.079	0.079	0.000	0.000	0.000	0.000
218	A	379	GLY	0	-0.015	0.007	53.825	0.093	0.093	0.000	0.000	0.000	0.000
219	A	380	THR	0	-0.031	-0.039	55.796	-0.119	-0.119	0.000	0.000	0.000	0.000
220	A	381	PRO	0	0.008	0.017	55.024	0.109	0.109	0.000	0.000	0.000	0.000
221	A	382	THR	0	-0.063	-0.044	57.801	0.087	0.087	0.000	0.000	0.000	0.000
222	A	383	GLU	-1	-0.785	-0.898	59.216	-5.440	-5.440	0.000	0.000	0.000	0.000
223	A	384	GLU	-1	-0.892	-0.930	60.553	-5.366	-5.366	0.000	0.000	0.000	0.000
224	A	385	THR	0	-0.038	-0.031	56.417	-0.097	-0.097	0.000	0.000	0.000	0.000
225	A	386	TRP	0	0.008	-0.007	50.419	-0.169	-0.169	0.000	0.000	0.000	0.000
226	A	387	PRO	0	-0.021	-0.006	55.770	0.063	0.063	0.000	0.000	0.000	0.000
227	A	388	GLY	0	0.015	0.005	56.484	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	389	ILE	0	-0.041	-0.010	54.413	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	390	LEU	0	-0.007	-0.021	57.431	0.002	0.002	0.000	0.000	0.000	0.000
230	A	391	SER	0	-0.043	-0.018	59.165	0.072	0.072	0.000	0.000	0.000	0.000
231	A	392	ASN	0	0.003	0.002	52.705	0.038	0.038	0.000	0.000	0.000	0.000
232	A	393	GLU	-1	-0.833	-0.907	56.618	-5.288	-5.288	0.000	0.000	0.000	0.000
233	A	394	GLU	-1	-0.911	-0.945	50.798	-6.354	-6.354	0.000	0.000	0.000	0.000
234	A	395	PHE	0	-0.007	-0.016	54.998	0.026	0.026	0.000	0.000	0.000	0.000
235	A	396	LYS	1	0.787	0.893	56.300	5.424	5.424	0.000	0.000	0.000	0.000
236	A	397	THR	0	-0.042	-0.018	56.849	0.110	0.110	0.000	0.000	0.000	0.000
237	A	398	TYR	0	-0.009	-0.012	50.651	0.020	0.020	0.000	0.000	0.000	0.000
238	A	399	ASN	0	-0.060	-0.024	56.763	0.052	0.052	0.000	0.000	0.000	0.000
239	A	400	TYR	0	0.002	-0.012	52.969	0.040	0.040	0.000	0.000	0.000	0.000
240	A	401	PRO	0	0.024	0.022	59.365	0.082	0.082	0.000	0.000	0.000	0.000
241	A	402	LYS	1	0.861	0.931	60.518	5.191	5.191	0.000	0.000	0.000	0.000
242	A	403	TYR	0	-0.015	-0.007	57.365	0.103	0.103	0.000	0.000	0.000	0.000
243	A	404	ARG	1	0.881	0.939	60.226	5.262	5.262	0.000	0.000	0.000	0.000
244	A	405	ALA	0	0.038	0.026	56.549	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	406	GLU	-1	-0.806	-0.885	55.552	-5.678	-5.678	0.000	0.000	0.000	0.000
246	A	407	ALA	0	-0.006	-0.003	55.238	-0.085	-0.085	0.000	0.000	0.000	0.000
247	A	408	LEU	0	0.074	0.031	49.178	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	409	LEU	0	0.001	0.004	51.129	-0.067	-0.067	0.000	0.000	0.000	0.000
249	A	410	SER	0	-0.083	-0.049	52.571	0.009	0.009	0.000	0.000	0.000	0.000
250	A	411	HIS	0	-0.011	-0.001	50.664	-0.109	-0.109	0.000	0.000	0.000	0.000
251	A	412	ALA	0	-0.018	-0.003	47.553	-0.122	-0.122	0.000	0.000	0.000	0.000
252	A	413	PRO	0	0.009	-0.007	49.511	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	414	ARG	1	0.808	0.893	42.929	7.420	7.420	0.000	0.000	0.000	0.000
254	A	415	LEU	0	-0.021	0.002	45.017	-0.141	-0.141	0.000	0.000	0.000	0.000
255	A	416	ASP	-1	-0.796	-0.897	47.982	-6.719	-6.719	0.000	0.000	0.000	0.000
256	A	417	SER	0	0.014	-0.020	50.106	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	418	ASP	-1	-0.899	-0.939	48.289	-6.466	-6.466	0.000	0.000	0.000	0.000
258	A	419	GLY	0	0.030	0.000	45.976	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	420	ALA	0	0.005	0.001	46.817	-0.073	-0.073	0.000	0.000	0.000	0.000
260	A	421	ASP	-1	-0.794	-0.853	49.512	-6.402	-6.402	0.000	0.000	0.000	0.000
261	A	422	LEU	0	-0.018	-0.005	42.151	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	423	LEU	0	-0.007	-0.004	44.229	-0.072	-0.072	0.000	0.000	0.000	0.000
263	A	424	THR	0	-0.009	-0.028	46.201	0.015	0.015	0.000	0.000	0.000	0.000
264	A	425	LYS	1	0.825	0.896	47.447	6.458	6.458	0.000	0.000	0.000	0.000
265	A	426	LEU	0	-0.033	-0.002	41.111	-0.063	-0.063	0.000	0.000	0.000	0.000
266	A	427	LEU	0	-0.035	-0.013	44.081	-0.063	-0.063	0.000	0.000	0.000	0.000
267	A	428	GLN	0	-0.026	-0.014	46.650	0.247	0.247	0.000	0.000	0.000	0.000
268	A	429	PHE	0	0.040	0.007	47.523	-0.172	-0.172	0.000	0.000	0.000	0.000
269	A	430	GLU	-1	-0.747	-0.847	48.308	-6.261	-6.261	0.000	0.000	0.000	0.000
270	A	431	GLY	0	0.037	0.005	44.804	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	432	ARG	1	0.779	0.861	45.404	6.176	6.176	0.000	0.000	0.000	0.000
272	A	433	ASN	0	-0.013	-0.013	47.563	0.038	0.038	0.000	0.000	0.000	0.000
273	A	434	ARG	1	0.739	0.875	42.878	7.271	7.271	0.000	0.000	0.000	0.000
274	A	435	ILE	0	-0.014	-0.004	43.238	-0.043	-0.043	0.000	0.000	0.000	0.000
275	A	436	SER	0	0.042	0.001	40.848	-0.233	-0.233	0.000	0.000	0.000	0.000
276	A	437	ALA	0	0.055	0.005	36.140	0.038	0.038	0.000	0.000	0.000	0.000
277	A	438	GLU	-1	-0.911	-0.973	36.702	-8.659	-8.659	0.000	0.000	0.000	0.000
278	A	439	ASP	-1	-0.860	-0.918	39.135	-7.372	-7.372	0.000	0.000	0.000	0.000
279	A	440	ALA	0	0.001	0.003	40.126	0.131	0.131	0.000	0.000	0.000	0.000
280	A	441	MET	0	-0.021	0.002	35.231	-0.057	-0.057	0.000	0.000	0.000	0.000
281	A	442	LYS	1	0.850	0.932	39.932	7.700	7.700	0.000	0.000	0.000	0.000
282	A	443	HIS	0	-0.013	0.009	43.181	0.102	0.102	0.000	0.000	0.000	0.000
283	A	444	PRO	0	0.018	0.002	44.745	-0.121	-0.121	0.000	0.000	0.000	0.000
284	A	445	PHE	0	0.049	0.035	41.468	-0.066	-0.066	0.000	0.000	0.000	0.000
285	A	446	PHE	0	0.001	-0.016	39.119	-0.117	-0.117	0.000	0.000	0.000	0.000
286	A	447	LEU	0	0.021	0.019	42.351	-0.122	-0.122	0.000	0.000	0.000	0.000
287	A	448	SER	0	-0.026	-0.024	42.777	0.021	0.021	0.000	0.000	0.000	0.000
288	A	449	LEU	0	-0.051	-0.015	37.678	-0.090	-0.090	0.000	0.000	0.000	0.000
289	A	450	GLY	0	0.017	0.016	39.540	-0.162	-0.162	0.000	0.000	0.000	0.000
290	A	451	GLU	-1	-0.911	-0.969	40.753	-7.355	-7.355	0.000	0.000	0.000	0.000
291	A	452	ARG	1	0.760	0.848	35.525	8.591	8.591	0.000	0.000	0.000	0.000
292	A	453	ILE	0	0.032	0.021	34.561	-0.266	-0.266	0.000	0.000	0.000	0.000
293	A	454	HIS	0	-0.009	-0.021	35.037	-0.290	-0.290	0.000	0.000	0.000	0.000
294	A	455	LYS	1	0.860	0.928	35.936	7.980	7.980	0.000	0.000	0.000	0.000
295	A	456	LEU	0	-0.013	0.016	30.729	-0.146	-0.146	0.000	0.000	0.000	0.000
296	A	457	PRO	0	-0.001	-0.004	27.580	0.030	0.030	0.000	0.000	0.000	0.000
297	A	458	ASP	-1	-0.732	-0.855	27.142	-10.895	-10.895	0.000	0.000	0.000	0.000
298	A	459	THR	0	0.011	0.007	22.786	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	460	THR	0	-0.036	-0.003	23.813	-0.415	-0.415	0.000	0.000	0.000	0.000
300	A	461	SER	0	-0.002	-0.033	25.369	0.514	0.514	0.000	0.000	0.000	0.000
301	A	462	ILE	0	0.052	0.013	27.166	0.190	0.190	0.000	0.000	0.000	0.000
302	A	463	PHE	0	0.031	0.012	28.605	0.301	0.301	0.000	0.000	0.000	0.000
303	A	464	ALA	0	-0.065	-0.026	27.732	-0.080	-0.080	0.000	0.000	0.000	0.000
304	A	465	LEU	0	-0.035	-0.004	29.499	0.141	0.141	0.000	0.000	0.000	0.000
305	A	466	LYS	1	0.962	0.979	33.034	9.332	9.332	0.000	0.000	0.000	0.000
306	A	467	GLU	-1	-0.721	-0.834	34.380	-8.427	-8.427	0.000	0.000	0.000	0.000
307	A	468	ILE	0	-0.055	-0.010	33.360	0.117	0.117	0.000	0.000	0.000	0.000
308	A	469	GLN	0	-0.052	-0.044	33.590	-0.383	-0.383	0.000	0.000	0.000	0.000
309	A	470	LEU	0	0.007	0.014	31.568	0.211	0.211	0.000	0.000	0.000	0.000
310	A	471	GLN	0	-0.030	-0.010	34.698	0.104	0.104	0.000	0.000	0.000	0.000
311	A	472	LYS	1	0.867	0.926	36.544	7.855	7.855	0.000	0.000	0.000	0.000
312	A	473	GLU	-1	-0.725	-0.834	35.829	-8.556	-8.556	0.000	0.000	0.000	0.000
313	A	474	ALA	-1	-0.867	-0.919	37.855	-8.156	-8.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:162:MET)