FMO DATABASE

FMODB ID: RL3N8

Calculation Name: 6CTH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n-{(3z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1h-indol-5-yl}ethanesulfonamide | acetate ion | magnesium ion

Ligand 3-letter code: FE7 | ACT | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6CTH

Chain ID: A

ChEMBL ID:

UniProt ID: A0A061

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	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4423586.118068
FMO2-HF: Nuclear repulsion	4304869.806236
FMO2-HF: Total energy	-118716.311832
FMO2-MP2: Total energy	-119060.737142

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:254:MET)

Summations of interaction energy for fragment #1(A:254: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.
-19.997	-10.797	12.093	-8.462	-12.834	-0.074

Interaction energy analysis for fragmet #1(A:254:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.916

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	256	LYS	1	0.945	0.993	3.871	27.005	29.003	-0.019	-0.931	-1.049	-0.002
62	A	315	VAL	0	0.023	0.005	3.374	-2.146	-1.871	0.008	-0.038	-0.246	0.000
63	A	316	LYS	1	0.842	0.922	4.480	15.035	15.111	-0.001	-0.011	-0.064	0.000
65	A	318	ILE	0	0.030	0.016	5.047	-1.006	-0.887	-0.001	-0.018	-0.100	0.000
66	A	319	SER	0	-0.070	-0.045	2.674	-2.659	-1.969	0.223	-0.215	-0.698	-0.001
67	A	320	ARG	1	0.872	0.922	4.372	19.202	19.294	0.000	-0.008	-0.084	0.000
76	A	329	LEU	0	-0.035	-0.003	2.877	-0.434	-0.019	1.858	-0.509	-1.764	-0.001
77	A	330	ILE	0	0.008	-0.008	2.489	-19.318	-16.325	1.981	-2.051	-2.923	-0.023
78	A	331	GLY	0	-0.028	-0.033	2.199	-21.776	-20.116	7.506	-5.055	-4.112	-0.047
79	A	332	TRP	0	0.023	0.022	2.831	8.228	9.110	0.538	0.374	-1.794	0.000
4	A	257	PHE	0	0.026	0.007	4.882	0.056	0.056	0.000	0.000	0.000	0.000
5	A	258	SER	0	-0.024	-0.037	8.765	1.764	1.764	0.000	0.000	0.000	0.000
6	A	259	LEU	0	0.026	-0.010	12.521	-0.268	-0.268	0.000	0.000	0.000	0.000
7	A	260	ASN	0	0.015	0.000	14.757	0.571	0.571	0.000	0.000	0.000	0.000
8	A	261	GLU	-1	-0.816	-0.863	10.425	-26.223	-26.223	0.000	0.000	0.000	0.000
9	A	262	LEU	0	0.032	0.008	9.547	0.193	0.193	0.000	0.000	0.000	0.000
10	A	263	ALA	0	0.028	0.033	13.564	0.656	0.656	0.000	0.000	0.000	0.000
11	A	264	LYS	1	0.932	0.968	17.017	15.444	15.444	0.000	0.000	0.000	0.000
12	A	265	VAL	0	-0.021	-0.005	12.888	0.602	0.602	0.000	0.000	0.000	0.000
13	A	266	THR	0	0.028	0.013	15.097	0.540	0.540	0.000	0.000	0.000	0.000
14	A	267	SER	0	-0.071	-0.023	17.772	0.963	0.963	0.000	0.000	0.000	0.000
15	A	268	ASN	0	-0.054	-0.043	20.062	0.136	0.136	0.000	0.000	0.000	0.000
16	A	269	PHE	0	-0.001	-0.010	14.976	0.287	0.287	0.000	0.000	0.000	0.000
17	A	270	ASN	0	0.051	0.047	19.991	0.605	0.605	0.000	0.000	0.000	0.000
18	A	271	ALA	0	0.064	0.024	22.262	-0.424	-0.424	0.000	0.000	0.000	0.000
19	A	272	GLU	-1	-0.935	-0.962	24.231	-11.050	-11.050	0.000	0.000	0.000	0.000
20	A	273	ASN	0	-0.084	-0.058	19.416	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	274	LYS	1	0.756	0.873	19.472	12.542	12.542	0.000	0.000	0.000	0.000
22	A	275	LEU	0	-0.062	-0.033	16.021	0.284	0.284	0.000	0.000	0.000	0.000
23	A	276	GLY	0	0.006	0.002	19.701	0.454	0.454	0.000	0.000	0.000	0.000
24	A	277	GLU	-1	-0.913	-0.950	19.450	-13.479	-13.479	0.000	0.000	0.000	0.000
25	A	278	GLY	0	0.017	0.005	17.139	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	279	GLY	0	-0.014	-0.011	17.786	0.388	0.388	0.000	0.000	0.000	0.000
27	A	280	PHE	0	-0.018	-0.017	11.751	0.337	0.337	0.000	0.000	0.000	0.000
28	A	281	GLY	0	-0.025	-0.028	17.327	-0.252	-0.252	0.000	0.000	0.000	0.000
29	A	282	SER	-1	-0.680	-0.788	17.520	-14.580	-14.580	0.000	0.000	0.000	0.000
30	A	283	VAL	0	-0.071	-0.046	13.797	-1.323	-1.323	0.000	0.000	0.000	0.000
31	A	284	TYR	-1	-0.807	-0.916	15.296	-13.746	-13.746	0.000	0.000	0.000	0.000
32	A	285	ARG	1	0.888	0.951	14.775	13.422	13.422	0.000	0.000	0.000	0.000
33	A	286	GLY	0	0.001	-0.005	13.800	0.617	0.617	0.000	0.000	0.000	0.000
34	A	287	PHE	0	-0.039	-0.037	14.751	-0.218	-0.218	0.000	0.000	0.000	0.000
35	A	288	LEU	0	-0.016	-0.006	9.627	-0.124	-0.124	0.000	0.000	0.000	0.000
36	A	289	ARG	1	0.980	0.969	14.255	14.619	14.619	0.000	0.000	0.000	0.000
37	A	290	ASP	-1	-0.912	-0.933	13.112	-21.515	-21.515	0.000	0.000	0.000	0.000
38	A	291	SER	0	-0.028	-0.034	12.774	-0.356	-0.356	0.000	0.000	0.000	0.000
39	A	292	ASP	-1	-0.919	-0.947	15.002	-15.228	-15.228	0.000	0.000	0.000	0.000
40	A	293	THR	0	-0.016	-0.006	13.090	-0.457	-0.457	0.000	0.000	0.000	0.000
41	A	294	TYR	0	-0.028	-0.015	14.444	0.147	0.147	0.000	0.000	0.000	0.000
42	A	295	ILE	0	-0.031	-0.014	9.048	-1.448	-1.448	0.000	0.000	0.000	0.000
43	A	296	ALA	0	0.017	0.014	10.936	2.102	2.102	0.000	0.000	0.000	0.000
44	A	297	VAL	0	-0.005	-0.017	10.115	-2.718	-2.718	0.000	0.000	0.000	0.000
45	A	298	LYS	1	0.874	0.975	11.033	19.822	19.822	0.000	0.000	0.000	0.000
46	A	299	LYS	1	0.858	0.916	12.348	13.885	13.885	0.000	0.000	0.000	0.000
47	A	300	VAL	0	-0.048	-0.016	12.883	0.742	0.742	0.000	0.000	0.000	0.000
48	A	301	SER	0	0.051	0.019	15.950	0.683	0.683	0.000	0.000	0.000	0.000
49	A	302	ARG	1	0.884	0.930	17.012	13.773	13.773	0.000	0.000	0.000	0.000
50	A	303	ALA	0	0.041	0.026	20.190	0.344	0.344	0.000	0.000	0.000	0.000
51	A	304	SER	0	0.059	0.029	21.894	0.344	0.344	0.000	0.000	0.000	0.000
52	A	305	LYS	1	0.940	0.965	20.347	10.279	10.279	0.000	0.000	0.000	0.000
53	A	306	GLN	0	0.063	0.031	19.150	0.110	0.110	0.000	0.000	0.000	0.000
54	A	307	GLY	0	0.129	0.074	16.838	-0.550	-0.550	0.000	0.000	0.000	0.000
55	A	308	ILE	0	0.005	-0.003	14.026	-0.826	-0.826	0.000	0.000	0.000	0.000
56	A	309	LYS	1	0.823	0.905	13.318	11.692	11.692	0.000	0.000	0.000	0.000
57	A	310	GLU	-1	-0.894	-0.938	13.344	-15.409	-15.409	0.000	0.000	0.000	0.000
58	A	311	TYR	0	0.078	0.030	7.960	-1.285	-1.285	0.000	0.000	0.000	0.000
59	A	312	ALA	0	-0.022	-0.016	8.915	-1.625	-1.625	0.000	0.000	0.000	0.000
60	A	313	SER	0	-0.067	-0.034	8.855	-0.816	-0.816	0.000	0.000	0.000	0.000
61	A	314	GLU	-1	-0.760	-0.859	8.180	-23.936	-23.936	0.000	0.000	0.000	0.000
64	A	317	ILE	0	-0.022	-0.006	7.091	0.146	0.146	0.000	0.000	0.000	0.000
68	A	321	LEU	0	-0.011	0.026	7.958	1.677	1.677	0.000	0.000	0.000	0.000
69	A	322	ARG	1	0.796	0.891	4.880	36.972	36.972	0.000	0.000	0.000	0.000
70	A	323	HIS	0	0.117	0.061	10.363	1.043	1.043	0.000	0.000	0.000	0.000
71	A	324	LYS	1	0.926	0.959	12.692	14.371	14.371	0.000	0.000	0.000	0.000
72	A	325	ASN	0	-0.014	0.006	14.645	-0.179	-0.179	0.000	0.000	0.000	0.000
73	A	326	LEU	0	0.006	0.015	11.695	0.758	0.758	0.000	0.000	0.000	0.000
74	A	327	VAL	0	-0.004	-0.002	9.551	-1.242	-1.242	0.000	0.000	0.000	0.000
75	A	328	LYS	0	-0.035	-0.019	5.891	-1.648	-1.648	0.000	0.000	0.000	0.000
80	A	333	CYS	0	-0.044	-0.009	6.075	-0.242	-0.242	0.000	0.000	0.000	0.000
81	A	334	HIS	0	0.012	0.006	9.561	0.995	0.995	0.000	0.000	0.000	0.000
82	A	335	GLU	-1	-0.832	-0.926	11.266	-19.558	-19.558	0.000	0.000	0.000	0.000
83	A	336	ARG	1	0.988	0.988	14.464	13.473	13.473	0.000	0.000	0.000	0.000
84	A	337	GLY	0	-0.026	-0.017	17.707	0.474	0.474	0.000	0.000	0.000	0.000
85	A	338	GLU	-1	-0.839	-0.889	15.884	-15.123	-15.123	0.000	0.000	0.000	0.000
86	A	339	LEU	0	-0.053	-0.029	11.873	-0.692	-0.692	0.000	0.000	0.000	0.000
87	A	340	MET	0	-0.015	-0.001	10.980	0.954	0.954	0.000	0.000	0.000	0.000
88	A	341	LEU	0	-0.031	-0.004	6.996	-2.120	-2.120	0.000	0.000	0.000	0.000
89	A	342	VAL	0	0.032	0.021	5.704	2.248	2.248	0.000	0.000	0.000	0.000
90	A	343	TYR	0	-0.034	-0.062	5.566	-5.651	-5.651	0.000	0.000	0.000	0.000
91	A	344	GLU	-1	-0.803	-0.912	7.919	-26.440	-26.440	0.000	0.000	0.000	0.000
92	A	345	PHE	0	0.003	0.006	9.958	1.561	1.561	0.000	0.000	0.000	0.000
93	A	346	MET	0	-0.001	0.005	13.440	0.042	0.042	0.000	0.000	0.000	0.000
94	A	347	ALA	0	0.033	0.020	16.265	0.690	0.690	0.000	0.000	0.000	0.000
95	A	348	ASN	0	-0.016	-0.026	19.722	1.185	1.185	0.000	0.000	0.000	0.000
96	A	349	GLY	0	-0.005	0.007	19.088	0.643	0.643	0.000	0.000	0.000	0.000
97	A	350	SER	0	0.015	-0.025	19.663	-0.394	-0.394	0.000	0.000	0.000	0.000
98	A	351	LEU	0	0.031	0.009	20.864	0.564	0.564	0.000	0.000	0.000	0.000
99	A	352	ASP	-1	-0.775	-0.878	23.517	-11.805	-11.805	0.000	0.000	0.000	0.000
100	A	353	SER	0	-0.034	-0.020	24.036	0.637	0.637	0.000	0.000	0.000	0.000
101	A	354	HIS	0	-0.053	-0.016	23.500	0.710	0.710	0.000	0.000	0.000	0.000
102	A	355	ILE	0	-0.003	-0.008	27.558	0.361	0.361	0.000	0.000	0.000	0.000
103	A	356	PHE	0	-0.044	-0.011	27.968	0.236	0.236	0.000	0.000	0.000	0.000
104	A	357	LYS	1	0.829	0.915	25.892	11.641	11.641	0.000	0.000	0.000	0.000
105	A	358	GLY	0	0.027	0.033	30.891	0.134	0.134	0.000	0.000	0.000	0.000
106	A	359	LYS	1	0.848	0.940	23.401	12.694	12.694	0.000	0.000	0.000	0.000
107	A	360	SER	0	-0.037	-0.046	27.847	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	361	LEU	0	0.003	0.012	30.253	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	362	LEU	0	0.003	0.007	26.364	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	363	THR	0	0.080	0.029	30.380	0.179	0.179	0.000	0.000	0.000	0.000
111	A	364	TRP	0	0.049	0.021	31.404	-0.284	-0.284	0.000	0.000	0.000	0.000
112	A	365	GLU	-1	-0.848	-0.941	31.572	-9.384	-9.384	0.000	0.000	0.000	0.000
113	A	366	VAL	0	-0.069	-0.022	26.260	-0.388	-0.388	0.000	0.000	0.000	0.000
114	A	367	ARG	1	0.778	0.871	27.066	9.069	9.069	0.000	0.000	0.000	0.000
115	A	368	TYR	0	0.041	0.003	28.043	-0.290	-0.290	0.000	0.000	0.000	0.000
116	A	369	ARG	1	0.852	0.917	23.635	12.310	12.310	0.000	0.000	0.000	0.000
117	A	370	ILE	0	0.012	0.005	23.112	-0.478	-0.478	0.000	0.000	0.000	0.000
118	A	371	VAL	0	0.017	0.011	23.468	-0.486	-0.486	0.000	0.000	0.000	0.000
119	A	372	LYS	1	0.913	0.961	25.098	10.142	10.142	0.000	0.000	0.000	0.000
120	A	373	ASP	-1	-0.825	-0.900	20.379	-14.898	-14.898	0.000	0.000	0.000	0.000
121	A	374	LEU	0	-0.028	-0.015	20.095	-0.731	-0.731	0.000	0.000	0.000	0.000
122	A	375	ALA	0	0.025	0.007	21.264	-0.284	-0.284	0.000	0.000	0.000	0.000
123	A	376	SER	0	-0.031	-0.032	20.607	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	377	ALA	0	-0.043	-0.023	17.044	-0.513	-0.513	0.000	0.000	0.000	0.000
125	A	378	LEU	0	-0.019	-0.011	18.022	-0.537	-0.537	0.000	0.000	0.000	0.000
126	A	379	LEU	0	0.009	0.002	20.456	0.195	0.195	0.000	0.000	0.000	0.000
127	A	380	TYR	0	0.019	0.019	12.860	-0.872	-0.872	0.000	0.000	0.000	0.000
128	A	381	LEU	0	-0.042	-0.020	14.128	-0.351	-0.351	0.000	0.000	0.000	0.000
129	A	382	HIS	0	-0.058	-0.057	17.298	0.442	0.442	0.000	0.000	0.000	0.000
130	A	383	GLU	-1	-0.869	-0.935	20.675	-11.548	-11.548	0.000	0.000	0.000	0.000
131	A	384	GLU	-1	-0.927	-0.955	18.524	-15.093	-15.093	0.000	0.000	0.000	0.000
132	A	385	GLY	0	0.002	0.016	15.663	-0.661	-0.661	0.000	0.000	0.000	0.000
133	A	386	ASP	-1	-0.930	-0.968	14.233	-17.491	-17.491	0.000	0.000	0.000	0.000
134	A	387	HIS	0	-0.064	-0.045	14.815	0.985	0.985	0.000	0.000	0.000	0.000
135	A	388	CYS	0	0.025	0.047	16.273	-0.400	-0.400	0.000	0.000	0.000	0.000
136	A	389	VAL	0	-0.060	-0.046	13.327	-0.083	-0.083	0.000	0.000	0.000	0.000
137	A	390	LEU	0	-0.002	0.013	16.582	0.418	0.418	0.000	0.000	0.000	0.000
138	A	391	HIS	0	-0.023	-0.039	15.717	0.142	0.142	0.000	0.000	0.000	0.000
139	A	392	ARG	1	0.792	0.858	17.742	12.553	12.553	0.000	0.000	0.000	0.000
140	A	393	ASP	-1	-0.755	-0.825	19.197	-12.481	-12.481	0.000	0.000	0.000	0.000
141	A	394	ILE	0	0.013	0.016	20.263	-0.426	-0.426	0.000	0.000	0.000	0.000
142	A	395	LYS	1	0.875	0.915	20.978	13.769	13.769	0.000	0.000	0.000	0.000
143	A	396	THR	0	0.031	0.009	21.958	-0.665	-0.665	0.000	0.000	0.000	0.000
144	A	397	SER	0	-0.008	-0.002	22.112	-0.231	-0.231	0.000	0.000	0.000	0.000
145	A	398	ASN	0	-0.061	-0.026	17.949	-0.571	-0.571	0.000	0.000	0.000	0.000
146	A	399	ILE	0	-0.013	-0.003	17.370	-0.900	-0.900	0.000	0.000	0.000	0.000
147	A	400	MET	0	-0.004	0.006	14.745	0.841	0.841	0.000	0.000	0.000	0.000
148	A	401	LEU	0	0.020	0.008	17.684	0.070	0.070	0.000	0.000	0.000	0.000
149	A	402	ASP	-1	-0.767	-0.868	17.049	-16.422	-16.422	0.000	0.000	0.000	0.000
150	A	403	SER	0	-0.009	-0.009	18.526	0.693	0.693	0.000	0.000	0.000	0.000
151	A	404	SER	0	-0.011	0.003	20.961	0.806	0.806	0.000	0.000	0.000	0.000
152	A	405	PHE	0	-0.035	-0.012	22.046	0.575	0.575	0.000	0.000	0.000	0.000
153	A	406	ASN	0	-0.017	-0.012	19.220	1.108	1.108	0.000	0.000	0.000	0.000
154	A	407	ALA	0	-0.011	-0.002	19.360	-0.457	-0.457	0.000	0.000	0.000	0.000
155	A	408	LYS	1	0.818	0.899	11.619	23.268	23.268	0.000	0.000	0.000	0.000
156	A	409	LEU	0	0.001	0.016	15.853	0.393	0.393	0.000	0.000	0.000	0.000
157	A	410	GLY	0	0.025	-0.003	13.003	-1.713	-1.713	0.000	0.000	0.000	0.000
158	A	411	ASP	-1	-0.874	-0.927	12.951	-15.661	-15.661	0.000	0.000	0.000	0.000
159	A	412	PHE	0	0.044	0.001	10.569	0.745	0.745	0.000	0.000	0.000	0.000
160	A	413	GLY	0	0.001	0.016	12.646	0.031	0.031	0.000	0.000	0.000	0.000
161	A	414	LEU	0	0.039	0.017	13.977	0.468	0.468	0.000	0.000	0.000	0.000
162	A	415	ALA	0	0.061	0.063	13.347	0.612	0.612	0.000	0.000	0.000	0.000
163	A	416	ARG	1	0.766	0.866	14.443	15.022	15.022	0.000	0.000	0.000	0.000
164	A	417	LEU	0	0.053	0.038	11.217	0.331	0.331	0.000	0.000	0.000	0.000
165	A	418	VAL	0	0.007	0.000	15.642	0.471	0.471	0.000	0.000	0.000	0.000
166	A	419	ASP	-1	-0.787	-0.895	18.429	-12.973	-12.973	0.000	0.000	0.000	0.000
167	A	420	HIS	0	0.075	0.054	13.197	-0.631	-0.631	0.000	0.000	0.000	0.000
168	A	421	ALA	0	-0.081	-0.039	13.683	-0.614	-0.614	0.000	0.000	0.000	0.000
169	A	422	LYS	1	0.877	0.934	15.775	11.832	11.832	0.000	0.000	0.000	0.000
170	A	423	GLY	0	0.019	0.023	18.700	0.458	0.458	0.000	0.000	0.000	0.000
171	A	424	LEU	0	0.090	0.043	20.003	0.254	0.254	0.000	0.000	0.000	0.000
172	A	425	LYS	1	0.810	0.916	20.228	12.766	12.766	0.000	0.000	0.000	0.000
173	A	426	LYS	1	0.985	0.983	24.096	9.506	9.506	0.000	0.000	0.000	0.000
174	A	427	THR	0	-0.025	-0.010	19.489	-0.314	-0.314	0.000	0.000	0.000	0.000
175	A	428	LEU	0	-0.015	-0.019	21.174	0.363	0.363	0.000	0.000	0.000	0.000
176	A	429	LEU	0	0.022	0.025	22.821	-0.421	-0.421	0.000	0.000	0.000	0.000
177	A	430	ALA	0	-0.030	-0.020	21.817	0.077	0.077	0.000	0.000	0.000	0.000
178	A	431	GLY	0	0.064	0.028	22.638	-0.172	-0.172	0.000	0.000	0.000	0.000
179	A	432	THR	0	-0.041	-0.045	23.271	0.274	0.274	0.000	0.000	0.000	0.000
180	A	433	VAL	0	0.044	0.006	25.620	0.120	0.120	0.000	0.000	0.000	0.000
181	A	434	GLY	0	0.039	0.018	29.446	-0.082	-0.082	0.000	0.000	0.000	0.000
182	A	435	TYR	0	-0.051	-0.048	26.203	0.001	0.001	0.000	0.000	0.000	0.000
183	A	436	MET	0	-0.070	-0.008	26.113	-0.140	-0.140	0.000	0.000	0.000	0.000
184	A	437	ALA	0	0.056	0.032	28.125	0.261	0.261	0.000	0.000	0.000	0.000
185	A	438	PRO	0	0.053	0.031	30.313	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	439	GLU	-1	-0.701	-0.833	30.252	-9.342	-9.342	0.000	0.000	0.000	0.000
187	A	440	CYS	0	-0.088	-0.022	27.487	-0.122	-0.122	0.000	0.000	0.000	0.000
188	A	441	LEU	0	0.010	-0.006	29.639	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	442	SER	0	0.008	0.015	32.247	0.056	0.056	0.000	0.000	0.000	0.000
190	A	443	SER	0	-0.019	-0.027	31.635	0.065	0.065	0.000	0.000	0.000	0.000
191	A	444	GLY	0	-0.040	-0.013	28.526	-0.084	-0.084	0.000	0.000	0.000	0.000
192	A	445	LYS	1	0.759	0.860	26.691	9.390	9.390	0.000	0.000	0.000	0.000
193	A	446	ALA	0	0.013	0.019	22.776	0.034	0.034	0.000	0.000	0.000	0.000
194	A	447	SER	0	-0.050	-0.072	24.353	0.079	0.079	0.000	0.000	0.000	0.000
195	A	448	LYS	1	0.878	0.927	22.708	11.808	11.808	0.000	0.000	0.000	0.000
196	A	449	GLU	-1	-0.751	-0.855	24.826	-10.462	-10.462	0.000	0.000	0.000	0.000
197	A	450	SER	0	0.005	0.015	24.817	0.215	0.215	0.000	0.000	0.000	0.000
198	A	451	ASP	-1	-0.755	-0.852	20.764	-13.482	-13.482	0.000	0.000	0.000	0.000
199	A	452	VAL	0	-0.004	-0.002	24.144	-0.131	-0.131	0.000	0.000	0.000	0.000
200	A	453	TYR	0	0.038	0.033	27.062	0.188	0.188	0.000	0.000	0.000	0.000
201	A	454	SER	0	-0.060	-0.045	24.644	0.041	0.041	0.000	0.000	0.000	0.000
202	A	455	PHE	0	-0.021	-0.025	24.270	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	456	GLY	0	0.049	0.002	26.408	0.082	0.082	0.000	0.000	0.000	0.000
204	A	457	VAL	0	-0.017	-0.001	28.976	0.210	0.210	0.000	0.000	0.000	0.000
205	A	458	VAL	0	-0.030	-0.013	24.593	0.094	0.094	0.000	0.000	0.000	0.000
206	A	459	ALA	0	-0.021	-0.010	27.950	0.034	0.034	0.000	0.000	0.000	0.000
207	A	460	LEU	0	0.033	0.023	29.762	0.180	0.180	0.000	0.000	0.000	0.000
208	A	461	GLU	-1	-0.755	-0.842	28.176	-10.416	-10.416	0.000	0.000	0.000	0.000
209	A	462	ILE	0	-0.055	-0.027	25.772	0.105	0.105	0.000	0.000	0.000	0.000
210	A	463	ALA	0	-0.008	-0.003	30.211	0.111	0.111	0.000	0.000	0.000	0.000
211	A	464	SER	0	0.033	-0.004	33.706	0.211	0.211	0.000	0.000	0.000	0.000
212	A	465	GLY	0	-0.008	0.004	32.824	0.184	0.184	0.000	0.000	0.000	0.000
213	A	466	ARG	1	0.828	0.926	33.862	7.908	7.908	0.000	0.000	0.000	0.000
214	A	467	ARG	1	0.926	0.974	28.208	9.864	9.864	0.000	0.000	0.000	0.000
215	A	468	SER	0	-0.017	-0.042	31.146	0.392	0.392	0.000	0.000	0.000	0.000
216	A	469	ILE	0	-0.007	-0.018	31.051	0.227	0.227	0.000	0.000	0.000	0.000
217	A	470	GLU	-1	-0.860	-0.941	34.183	-8.636	-8.636	0.000	0.000	0.000	0.000
218	A	471	PRO	0	0.006	0.021	35.961	-0.111	-0.111	0.000	0.000	0.000	0.000
219	A	472	LYS	1	0.851	0.934	35.431	8.589	8.589	0.000	0.000	0.000	0.000
220	A	473	PHE	0	-0.009	-0.006	40.102	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	474	GLU	-1	-0.965	-0.979	43.287	-6.624	-6.624	0.000	0.000	0.000	0.000
222	A	475	GLU	-1	-0.944	-0.969	46.678	-6.099	-6.099	0.000	0.000	0.000	0.000
223	A	476	SER	0	0.009	-0.004	45.508	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	477	GLU	-1	-0.898	-0.947	46.120	-6.404	-6.404	0.000	0.000	0.000	0.000
225	A	478	ALA	0	-0.045	-0.005	42.540	-0.080	-0.080	0.000	0.000	0.000	0.000
226	A	479	LEU	0	0.013	-0.011	40.675	-0.137	-0.137	0.000	0.000	0.000	0.000
227	A	480	LEU	0	-0.044	-0.027	35.659	-0.237	-0.237	0.000	0.000	0.000	0.000
228	A	481	LEU	0	-0.026	-0.001	33.632	0.156	0.156	0.000	0.000	0.000	0.000
229	A	482	VAL	0	0.015	0.003	34.201	0.139	0.139	0.000	0.000	0.000	0.000
230	A	483	PRO	0	0.032	0.002	37.215	0.098	0.098	0.000	0.000	0.000	0.000
231	A	484	TRP	0	0.093	0.062	39.152	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	485	VAL	0	0.000	-0.005	37.142	0.096	0.096	0.000	0.000	0.000	0.000
233	A	486	TRP	0	-0.022	-0.031	37.580	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	487	GLU	-1	-0.935	-0.964	41.999	-6.533	-6.533	0.000	0.000	0.000	0.000
235	A	488	SER	0	-0.008	-0.007	43.147	0.177	0.177	0.000	0.000	0.000	0.000
236	A	489	TYR	0	-0.100	-0.064	42.184	0.053	0.053	0.000	0.000	0.000	0.000
237	A	490	GLY	0	-0.017	-0.017	44.268	0.088	0.088	0.000	0.000	0.000	0.000
238	A	491	ASN	0	-0.084	-0.019	47.427	0.257	0.257	0.000	0.000	0.000	0.000
239	A	492	GLU	-1	-0.895	-0.952	47.564	-6.198	-6.198	0.000	0.000	0.000	0.000
240	A	493	ARG	1	0.827	0.908	46.309	6.408	6.408	0.000	0.000	0.000	0.000
241	A	494	ILE	0	0.063	0.020	40.912	-0.159	-0.159	0.000	0.000	0.000	0.000
242	A	495	LEU	0	-0.012	-0.021	41.810	-0.188	-0.188	0.000	0.000	0.000	0.000
243	A	496	ASP	-1	-0.816	-0.894	43.177	-6.775	-6.775	0.000	0.000	0.000	0.000
244	A	497	ILE	0	-0.054	-0.011	37.589	-0.093	-0.093	0.000	0.000	0.000	0.000
245	A	498	ALA	0	-0.002	0.005	38.133	-0.225	-0.225	0.000	0.000	0.000	0.000
246	A	499	ASP	-1	-0.787	-0.880	34.689	-8.683	-8.683	0.000	0.000	0.000	0.000
247	A	500	ARG	1	0.891	0.936	37.517	7.164	7.164	0.000	0.000	0.000	0.000
248	A	501	LYS	1	0.914	0.956	35.903	8.456	8.456	0.000	0.000	0.000	0.000
249	A	502	LEU	0	-0.024	-0.004	34.447	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	503	GLY	0	-0.008	0.007	38.398	0.095	0.095	0.000	0.000	0.000	0.000
251	A	504	MET	0	-0.004	-0.013	42.249	0.038	0.038	0.000	0.000	0.000	0.000
252	A	505	ALA	0	-0.044	-0.009	38.807	0.019	0.019	0.000	0.000	0.000	0.000
253	A	506	PHE	0	-0.005	-0.031	37.531	-0.301	-0.301	0.000	0.000	0.000	0.000
254	A	507	ASP	-1	-0.783	-0.871	37.199	-7.948	-7.948	0.000	0.000	0.000	0.000
255	A	508	PRO	0	0.022	-0.011	38.681	-0.120	-0.120	0.000	0.000	0.000	0.000
256	A	509	LYS	1	0.970	1.009	39.495	7.809	7.809	0.000	0.000	0.000	0.000
257	A	510	GLN	0	-0.042	-0.022	34.255	-0.337	-0.337	0.000	0.000	0.000	0.000
258	A	511	LEU	0	0.002	0.009	35.876	-0.213	-0.213	0.000	0.000	0.000	0.000
259	A	512	GLU	-1	-0.918	-0.963	37.639	-7.430	-7.430	0.000	0.000	0.000	0.000
260	A	513	CYS	0	-0.040	-0.002	35.385	-0.090	-0.090	0.000	0.000	0.000	0.000
261	A	514	LEU	0	-0.017	-0.013	30.677	-0.154	-0.154	0.000	0.000	0.000	0.000
262	A	515	VAL	0	0.016	0.010	34.224	-0.158	-0.158	0.000	0.000	0.000	0.000
263	A	516	MET	0	0.011	0.015	36.899	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	517	VAL	0	0.014	-0.005	31.567	-0.066	-0.066	0.000	0.000	0.000	0.000
265	A	518	GLY	0	0.021	0.008	32.321	-0.181	-0.181	0.000	0.000	0.000	0.000
266	A	519	LEU	0	0.026	0.007	33.373	-0.118	-0.118	0.000	0.000	0.000	0.000
267	A	520	TRP	0	-0.031	-0.005	35.043	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	521	CYS	0	-0.092	-0.047	30.192	-0.161	-0.161	0.000	0.000	0.000	0.000
269	A	522	ALA	0	-0.006	-0.006	31.675	-0.129	-0.129	0.000	0.000	0.000	0.000
270	A	523	HIS	0	0.068	0.036	33.245	0.169	0.169	0.000	0.000	0.000	0.000
271	A	524	PRO	0	0.023	0.017	34.769	-0.240	-0.240	0.000	0.000	0.000	0.000
272	A	525	SER	0	0.013	0.013	35.714	-0.082	-0.082	0.000	0.000	0.000	0.000
273	A	526	HIS	0	0.043	0.006	31.711	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	527	ASN	0	-0.046	-0.032	33.184	-0.187	-0.187	0.000	0.000	0.000	0.000
275	A	528	LEU	0	-0.012	-0.001	35.427	0.127	0.127	0.000	0.000	0.000	0.000
276	A	529	ARG	1	0.718	0.841	30.029	9.246	9.246	0.000	0.000	0.000	0.000
277	A	530	PRO	0	-0.026	0.014	31.043	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	531	SER	0	0.008	-0.025	28.602	-0.373	-0.373	0.000	0.000	0.000	0.000
279	A	532	ILE	0	0.046	0.003	23.726	0.164	0.164	0.000	0.000	0.000	0.000
280	A	533	ARG	1	0.976	0.986	24.378	11.835	11.835	0.000	0.000	0.000	0.000
281	A	534	GLN	0	0.069	0.052	28.361	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	535	VAL	0	0.008	0.013	28.386	0.191	0.191	0.000	0.000	0.000	0.000
283	A	536	ILE	0	0.004	0.001	24.612	0.132	0.132	0.000	0.000	0.000	0.000
284	A	537	GLN	0	0.005	0.004	29.070	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	538	VAL	0	0.020	0.017	32.420	0.149	0.149	0.000	0.000	0.000	0.000
286	A	539	LEU	0	0.011	-0.003	28.959	0.114	0.114	0.000	0.000	0.000	0.000
287	A	540	ASN	0	-0.060	-0.027	28.866	-0.054	-0.054	0.000	0.000	0.000	0.000
288	A	541	PHE	0	-0.016	-0.017	33.095	0.196	0.196	0.000	0.000	0.000	0.000
289	A	542	GLU	-1	-0.926	-0.953	32.146	-9.648	-9.648	0.000	0.000	0.000	0.000
290	A	543	ALA	0	-0.066	-0.037	35.952	0.075	0.075	0.000	0.000	0.000	0.000
291	A	544	PRO	0	-0.014	-0.013	37.699	-0.039	-0.039	0.000	0.000	0.000	0.000
292	A	545	LEU	0	0.045	0.024	38.301	-0.218	-0.218	0.000	0.000	0.000	0.000
293	A	546	PRO	0	-0.025	0.000	37.476	0.140	0.140	0.000	0.000	0.000	0.000
294	A	547	ASN	0	0.027	-0.003	40.228	0.065	0.065	0.000	0.000	0.000	0.000
295	A	548	LEU	0	-0.023	0.003	38.684	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	549	PRO	0	0.007	0.016	42.495	0.141	0.141	0.000	0.000	0.000	0.000
297	A	550	GLY	0	0.071	0.032	44.565	-0.116	-0.116	0.000	0.000	0.000	0.000
298	A	551	SER	0	0.005	0.002	46.229	0.018	0.018	0.000	0.000	0.000	0.000
299	A	552	MET	0	-0.023	-0.007	40.107	-0.139	-0.139	0.000	0.000	0.000	0.000
300	A	553	PRO	0	-0.061	-0.036	40.890	0.119	0.119	0.000	0.000	0.000	0.000
301	A	554	ILE	-1	-0.924	-0.948	42.017	-7.076	-7.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:254:MET)