FMO DATABASE

FMODB ID: N86JQ

Calculation Name: 4O2Z-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-n-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1h-indole-1-carboxamide

Ligand 3-letter code: 046

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4O2Z

Chain ID: A

ChEMBL ID:

UniProt ID: E9BA99

Base Structure: X-ray

Registration Date: 2025-10-04

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	365
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6081365.713946
FMO2-HF: Nuclear repulsion	5933518.16528
FMO2-HF: Total energy	-147847.548667
FMO2-MP2: Total energy	-148272.947148

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:13:ASN)

Summations of interaction energy for fragment #1(A:13:ASN)

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.
-287.156	-282.637	12.944	-9.067	-8.397	-0.087

Interaction energy analysis for fragmet #1(A:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.899

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	15	TYR	0	-0.002	-0.024	1.954	-25.647	-25.021	10.127	-5.313	-5.441	-0.044
34	A	46	LYS	1	0.860	0.928	4.485	36.010	36.054	-0.001	-0.020	-0.023	0.000
56	A	68	ASP	-1	-0.872	-0.934	2.347	-117.797	-113.948	2.818	-3.734	-2.933	-0.043
4	A	16	PHE	0	-0.031	-0.015	5.767	5.130	5.130	0.000	0.000	0.000	0.000
5	A	17	GLN	0	0.027	0.034	8.814	-2.668	-2.668	0.000	0.000	0.000	0.000
6	A	18	GLY	0	0.046	0.024	12.025	1.145	1.145	0.000	0.000	0.000	0.000
7	A	19	ASN	0	-0.070	-0.055	15.398	0.557	0.557	0.000	0.000	0.000	0.000
8	A	20	GLN	0	0.002	-0.006	14.968	0.455	0.455	0.000	0.000	0.000	0.000
9	A	21	GLU	-1	-0.794	-0.878	13.028	-22.838	-22.838	0.000	0.000	0.000	0.000
10	A	22	LEU	0	-0.040	-0.007	16.121	0.877	0.877	0.000	0.000	0.000	0.000
11	A	23	SER	0	-0.027	-0.028	18.066	1.089	1.089	0.000	0.000	0.000	0.000
12	A	24	VAL	0	0.010	-0.001	16.966	-0.804	-0.804	0.000	0.000	0.000	0.000
13	A	25	PRO	0	-0.029	0.010	13.123	0.836	0.836	0.000	0.000	0.000	0.000
14	A	26	LYS	0	-0.012	-0.003	16.170	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	27	ILE	0	0.008	-0.005	11.182	-0.989	-0.989	0.000	0.000	0.000	0.000
16	A	28	VAL	0	-0.016	-0.014	13.503	1.391	1.391	0.000	0.000	0.000	0.000
17	A	29	GLY	0	0.009	0.015	12.459	-0.365	-0.365	0.000	0.000	0.000	0.000
18	A	30	ASP	-1	-0.918	-0.955	8.196	-27.196	-27.196	0.000	0.000	0.000	0.000
19	A	31	PHE	0	0.048	0.024	9.255	-2.825	-2.825	0.000	0.000	0.000	0.000
20	A	32	LYS	1	0.771	0.894	8.776	30.486	30.486	0.000	0.000	0.000	0.000
21	A	33	VAL	0	0.006	0.001	12.809	0.605	0.605	0.000	0.000	0.000	0.000
22	A	34	TYR	0	-0.021	-0.045	12.909	-0.167	-0.167	0.000	0.000	0.000	0.000
23	A	35	ASN	0	-0.012	-0.011	18.291	0.656	0.656	0.000	0.000	0.000	0.000
24	A	36	VAL	0	0.005	-0.003	20.537	0.194	0.194	0.000	0.000	0.000	0.000
25	A	37	SER	0	0.006	-0.044	23.267	0.424	0.424	0.000	0.000	0.000	0.000
26	A	38	GLY	0	-0.063	-0.011	25.959	0.424	0.424	0.000	0.000	0.000	0.000
27	A	39	SER	0	-0.014	-0.026	25.114	0.275	0.275	0.000	0.000	0.000	0.000
28	A	40	PRO	0	-0.032	-0.012	21.595	-0.491	-0.491	0.000	0.000	0.000	0.000
29	A	41	PHE	0	-0.007	-0.007	16.435	0.212	0.212	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.875	-0.951	16.232	-16.417	-16.417	0.000	0.000	0.000	0.000
31	A	43	VAL	0	0.016	0.003	12.022	0.104	0.104	0.000	0.000	0.000	0.000
32	A	44	PRO	0	0.037	0.030	9.057	-0.865	-0.865	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.032	-0.043	6.936	-3.217	-3.217	0.000	0.000	0.000	0.000
35	A	47	TYR	0	-0.001	0.006	5.587	0.941	0.941	0.000	0.000	0.000	0.000
36	A	48	THR	0	-0.026	-0.011	9.234	0.111	0.111	0.000	0.000	0.000	0.000
37	A	49	LEU	0	0.013	0.015	11.466	0.794	0.794	0.000	0.000	0.000	0.000
38	A	50	LEU	0	-0.046	-0.013	14.494	0.352	0.352	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.959	0.971	17.475	13.468	13.468	0.000	0.000	0.000	0.000
40	A	52	ILE	0	0.049	0.044	20.969	-0.373	-0.373	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.057	-0.036	21.427	0.354	0.354	0.000	0.000	0.000	0.000
42	A	54	GLY	0	-0.008	-0.010	24.944	0.552	0.552	0.000	0.000	0.000	0.000
43	A	55	MET	0	0.008	0.020	26.287	-0.614	-0.614	0.000	0.000	0.000	0.000
44	A	56	GLY	0	0.018	0.003	28.841	0.375	0.375	0.000	0.000	0.000	0.000
45	A	57	ALA	0	0.016	0.007	30.306	-0.250	-0.250	0.000	0.000	0.000	0.000
46	A	58	TYR	0	-0.015	-0.017	29.142	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	59	GLY	0	0.022	0.031	26.336	-0.352	-0.352	0.000	0.000	0.000	0.000
48	A	60	ILE	0	-0.018	-0.022	23.116	0.241	0.241	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.018	0.026	22.382	-0.536	-0.536	0.000	0.000	0.000	0.000
50	A	62	CYS	0	-0.010	-0.011	18.744	0.646	0.646	0.000	0.000	0.000	0.000
51	A	63	SER	0	-0.001	0.007	18.455	-0.587	-0.587	0.000	0.000	0.000	0.000
52	A	64	CYS	0	-0.023	-0.018	13.246	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.018	-0.012	10.753	0.986	0.986	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.725	-0.844	7.985	-38.052	-38.052	0.000	0.000	0.000	0.000
55	A	67	GLY	0	-0.001	-0.002	5.647	1.269	1.269	0.000	0.000	0.000	0.000
57	A	69	THR	0	-0.057	-0.037	5.408	3.800	3.800	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.037	-0.010	8.907	2.534	2.534	0.000	0.000	0.000	0.000
59	A	71	GLU	-1	-0.915	-0.956	10.469	-18.373	-18.373	0.000	0.000	0.000	0.000
60	A	72	LYS	1	0.894	0.943	12.593	16.350	16.350	0.000	0.000	0.000	0.000
61	A	73	VAL	0	0.039	0.016	13.489	0.751	0.751	0.000	0.000	0.000	0.000
62	A	74	SER	0	-0.034	-0.017	16.293	0.075	0.075	0.000	0.000	0.000	0.000
63	A	75	ILE	0	0.019	0.007	13.629	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	76	LYS	1	0.884	0.918	18.327	12.065	12.065	0.000	0.000	0.000	0.000
65	A	77	LYS	1	0.788	0.917	21.042	13.138	13.138	0.000	0.000	0.000	0.000
66	A	78	CYS	0	-0.035	-0.018	22.123	0.669	0.669	0.000	0.000	0.000	0.000
67	A	79	ARG	0	0.024	0.015	25.116	-0.548	-0.548	0.000	0.000	0.000	0.000
68	A	80	ASP	-1	-0.807	-0.892	26.589	-10.260	-10.260	0.000	0.000	0.000	0.000
69	A	81	VAL	0	-0.028	-0.009	26.853	0.440	0.440	0.000	0.000	0.000	0.000
70	A	82	PHE	0	-0.059	-0.035	27.209	0.275	0.275	0.000	0.000	0.000	0.000
71	A	83	ARG	0	-0.108	-0.045	31.403	0.372	0.372	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.833	-0.924	34.126	-7.932	-7.932	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.007	-0.006	34.731	-0.268	-0.268	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.867	-0.921	36.326	-7.887	-7.887	0.000	0.000	0.000	0.000
75	A	87	ASP	-1	-0.832	-0.909	33.069	-9.026	-9.026	0.000	0.000	0.000	0.000
76	A	88	GLY	0	0.053	0.036	31.254	-0.297	-0.297	0.000	0.000	0.000	0.000
77	A	89	LYS	1	0.778	0.880	31.687	7.984	7.984	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.755	0.863	33.895	8.309	8.309	0.000	0.000	0.000	0.000
79	A	91	VAL	0	0.042	0.010	27.222	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.001	0.003	28.637	-0.223	-0.223	0.000	0.000	0.000	0.000
81	A	93	ARG	1	0.790	0.858	30.130	8.463	8.463	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.866	-0.920	28.109	-11.180	-11.180	0.000	0.000	0.000	0.000
83	A	95	ILE	0	0.023	0.004	24.339	-0.266	-0.266	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.781	-0.880	27.221	-10.777	-10.777	0.000	0.000	0.000	0.000
85	A	97	MET	0	-0.070	-0.028	29.515	0.175	0.175	0.000	0.000	0.000	0.000
86	A	98	MET	0	-0.044	-0.027	25.133	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.766	0.859	24.265	12.436	12.436	0.000	0.000	0.000	0.000
88	A	100	PHE	0	-0.051	-0.016	26.749	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	101	PHE	0	-0.027	-0.029	29.805	0.296	0.296	0.000	0.000	0.000	0.000
90	A	102	HIS	0	-0.017	-0.003	25.350	-0.584	-0.584	0.000	0.000	0.000	0.000
91	A	103	HIS	0	0.055	0.026	29.110	0.033	0.033	0.000	0.000	0.000	0.000
92	A	104	GLU	-1	-0.841	-0.903	28.078	-10.827	-10.827	0.000	0.000	0.000	0.000
93	A	105	ASN	0	-0.028	-0.018	28.837	-0.097	-0.097	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.010	-0.002	30.037	0.265	0.265	0.000	0.000	0.000	0.000
95	A	107	LEU	0	-0.029	-0.012	23.517	-0.368	-0.368	0.000	0.000	0.000	0.000
96	A	108	ASN	0	0.037	0.028	21.472	0.410	0.410	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.020	0.001	20.517	-0.453	-0.453	0.000	0.000	0.000	0.000
98	A	110	VAL	0	-0.061	-0.032	15.639	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	111	ASN	0	-0.015	-0.030	14.772	-0.734	-0.734	0.000	0.000	0.000	0.000
100	A	112	ILE	0	0.021	0.024	17.226	0.742	0.742	0.000	0.000	0.000	0.000
101	A	113	LEU	0	0.009	0.008	12.879	-0.638	-0.638	0.000	0.000	0.000	0.000
102	A	114	PRO	0	-0.007	0.004	15.516	1.020	1.020	0.000	0.000	0.000	0.000
103	A	115	PRO	0	0.026	-0.002	16.646	-0.927	-0.927	0.000	0.000	0.000	0.000
104	A	116	LEU	0	-0.034	-0.003	15.902	-0.429	-0.429	0.000	0.000	0.000	0.000
105	A	117	LYS	0	-0.028	-0.007	16.903	-0.117	-0.117	0.000	0.000	0.000	0.000
106	A	118	ARG	1	0.957	0.975	16.656	17.776	17.776	0.000	0.000	0.000	0.000
107	A	119	GLU	-1	-0.841	-0.932	19.382	-11.377	-11.377	0.000	0.000	0.000	0.000
108	A	120	TYR	0	0.017	0.027	23.216	0.304	0.304	0.000	0.000	0.000	0.000
109	A	121	HIS	0	-0.043	-0.041	25.659	0.302	0.302	0.000	0.000	0.000	0.000
110	A	122	SER	0	-0.068	-0.032	24.153	0.110	0.110	0.000	0.000	0.000	0.000
111	A	123	PHE	0	-0.011	0.011	22.922	0.061	0.061	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.890	-0.959	24.573	-10.811	-10.811	0.000	0.000	0.000	0.000
113	A	125	ASP	-1	-0.777	-0.886	22.398	-12.559	-12.559	0.000	0.000	0.000	0.000
114	A	126	VAL	0	-0.004	-0.017	21.690	-0.371	-0.371	0.000	0.000	0.000	0.000
115	A	127	TYR	0	0.030	0.024	17.660	0.335	0.335	0.000	0.000	0.000	0.000
116	A	128	VAL	0	0.041	0.026	18.623	-0.713	-0.713	0.000	0.000	0.000	0.000
117	A	129	VAL	0	-0.024	-0.007	14.712	-0.142	-0.142	0.000	0.000	0.000	0.000
118	A	130	THR	0	0.019	0.008	17.960	0.654	0.654	0.000	0.000	0.000	0.000
119	A	131	PRO	0	0.071	0.025	18.534	-0.897	-0.897	0.000	0.000	0.000	0.000
120	A	132	LEU	0	-0.052	-0.018	18.563	0.649	0.649	0.000	0.000	0.000	0.000
121	A	133	MET	0	-0.004	0.002	20.311	0.254	0.254	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.897	-0.947	23.081	-13.331	-13.331	0.000	0.000	0.000	0.000
123	A	135	VAL	0	-0.082	-0.042	24.819	0.184	0.184	0.000	0.000	0.000	0.000
124	A	136	ASP	-1	-0.715	-0.847	28.341	-10.100	-10.100	0.000	0.000	0.000	0.000
125	A	137	MET	0	0.061	0.028	30.974	0.215	0.215	0.000	0.000	0.000	0.000
126	A	138	ASN	0	0.020	0.014	34.548	0.441	0.441	0.000	0.000	0.000	0.000
127	A	139	VAL	0	-0.091	-0.045	31.482	0.236	0.236	0.000	0.000	0.000	0.000
128	A	140	VAL	0	0.000	0.008	33.142	0.127	0.127	0.000	0.000	0.000	0.000
129	A	141	LEU	0	0.016	0.022	35.535	0.208	0.208	0.000	0.000	0.000	0.000
130	A	142	ARG	1	0.924	0.970	37.231	8.583	8.583	0.000	0.000	0.000	0.000
131	A	143	SER	0	-0.013	-0.001	36.048	0.041	0.041	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.944	0.961	34.875	8.998	8.998	0.000	0.000	0.000	0.000
133	A	145	GLN	0	-0.022	0.003	35.561	0.292	0.292	0.000	0.000	0.000	0.000
134	A	146	VAL	0	-0.008	-0.009	39.512	0.007	0.007	0.000	0.000	0.000	0.000
135	A	147	LEU	0	0.025	0.027	38.641	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	148	GLU	-1	-0.896	-0.959	40.689	-7.429	-7.429	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.762	-0.855	42.675	-6.904	-6.904	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.070	0.033	41.473	0.009	0.009	0.000	0.000	0.000	0.000
139	A	151	HIS	0	-0.004	0.000	36.730	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	152	MET	0	-0.054	-0.018	39.243	-0.105	-0.105	0.000	0.000	0.000	0.000
141	A	153	GLN	0	0.003	0.001	41.426	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	154	TYR	0	0.052	0.020	33.353	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	155	PHE	0	-0.026	-0.025	33.424	-0.184	-0.184	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.004	-0.010	37.624	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	157	TYR	0	0.039	0.020	37.901	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	158	GLN	0	0.010	0.006	32.775	-0.368	-0.368	0.000	0.000	0.000	0.000
147	A	159	ILE	0	-0.034	-0.018	35.914	-0.139	-0.139	0.000	0.000	0.000	0.000
148	A	160	LEU	0	0.017	0.001	37.352	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	161	ARG	1	0.837	0.909	32.404	9.605	9.605	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.003	0.006	34.917	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	163	LEU	0	-0.052	-0.035	35.564	0.001	0.001	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.834	0.923	38.691	7.839	7.839	0.000	0.000	0.000	0.000
153	A	165	TYR	0	0.051	0.033	32.811	0.046	0.046	0.000	0.000	0.000	0.000
154	A	166	LEU	0	-0.014	0.000	34.827	0.070	0.070	0.000	0.000	0.000	0.000
155	A	167	HIS	0	-0.054	-0.060	37.469	0.211	0.211	0.000	0.000	0.000	0.000
156	A	168	SER	0	-0.048	-0.018	39.227	0.115	0.115	0.000	0.000	0.000	0.000
157	A	169	ALA	0	0.015	0.015	36.947	0.047	0.047	0.000	0.000	0.000	0.000
158	A	170	ASN	0	-0.071	-0.043	38.977	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	171	VAL	0	0.002	0.016	36.679	0.067	0.067	0.000	0.000	0.000	0.000
160	A	172	ALA	0	0.004	-0.006	39.851	0.058	0.058	0.000	0.000	0.000	0.000
161	A	173	HIS	0	-0.021	-0.028	34.173	0.153	0.153	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.837	0.905	38.519	7.700	7.700	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.797	-0.874	37.680	-7.811	-7.811	0.000	0.000	0.000	0.000
164	A	176	LEU	0	0.043	0.021	36.968	-0.208	-0.208	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.821	0.883	35.972	8.892	8.892	0.000	0.000	0.000	0.000
166	A	178	PRO	0	0.021	0.010	36.782	-0.267	-0.267	0.000	0.000	0.000	0.000
167	A	179	ALA	0	-0.045	-0.031	34.093	-0.251	-0.251	0.000	0.000	0.000	0.000
168	A	180	ASN	0	-0.048	-0.031	32.614	-0.504	-0.504	0.000	0.000	0.000	0.000
169	A	181	LEU	0	-0.009	0.011	32.789	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	182	VAL	0	-0.027	-0.013	26.868	0.021	0.021	0.000	0.000	0.000	0.000
171	A	183	THR	0	0.003	-0.027	28.762	0.178	0.178	0.000	0.000	0.000	0.000
172	A	184	ASN	0	0.002	-0.027	24.797	0.095	0.095	0.000	0.000	0.000	0.000
173	A	185	ILE	0	-0.042	-0.027	25.803	0.485	0.485	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.045	-0.015	26.741	0.370	0.370	0.000	0.000	0.000	0.000
175	A	187	CYS	0	-0.082	-0.026	29.354	0.463	0.463	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.773	-0.858	26.708	-11.938	-11.938	0.000	0.000	0.000	0.000
177	A	189	LEU	0	-0.057	-0.015	29.213	-0.228	-0.228	0.000	0.000	0.000	0.000
178	A	190	LYS	1	0.879	0.937	24.898	12.234	12.234	0.000	0.000	0.000	0.000
179	A	191	ILE	0	-0.025	-0.006	30.108	0.114	0.114	0.000	0.000	0.000	0.000
180	A	192	ILE	0	-0.032	-0.021	27.703	-0.363	-0.363	0.000	0.000	0.000	0.000
181	A	193	ASP	-1	-0.842	-0.918	30.318	-8.865	-8.865	0.000	0.000	0.000	0.000
182	A	194	PHE	0	-0.022	-0.002	25.787	-0.338	-0.338	0.000	0.000	0.000	0.000
183	A	195	GLY	0	0.049	0.028	29.574	-0.228	-0.228	0.000	0.000	0.000	0.000
184	A	196	LEU	0	-0.047	-0.013	26.779	0.038	0.038	0.000	0.000	0.000	0.000
185	A	197	SER	0	0.004	-0.013	30.929	0.158	0.158	0.000	0.000	0.000	0.000
186	A	198	ARG	1	0.817	0.885	28.008	10.625	10.625	0.000	0.000	0.000	0.000
187	A	199	SER	0	-0.067	-0.015	30.862	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	200	VAL	0	-0.030	-0.038	31.013	0.183	0.183	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.800	-0.884	28.087	-11.009	-11.009	0.000	0.000	0.000	0.000
190	A	202	VAL	0	-0.038	0.005	30.858	0.100	0.100	0.000	0.000	0.000	0.000
191	A	203	PRO	0	0.019	0.010	33.101	-0.078	-0.078	0.000	0.000	0.000	0.000
192	A	204	TYR	0	0.007	0.004	34.166	-0.047	-0.047	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.009	-0.026	35.468	0.162	0.162	0.000	0.000	0.000	0.000
194	A	206	GLU	0	0.043	0.026	32.473	0.053	0.053	0.000	0.000	0.000	0.000
195	A	207	LEU	0	0.009	0.017	35.420	0.086	0.086	0.000	0.000	0.000	0.000
196	A	208	THR	0	-0.001	-0.016	39.081	0.195	0.195	0.000	0.000	0.000	0.000
197	A	209	ASP	-1	-0.816	-0.888	36.730	-8.547	-8.547	0.000	0.000	0.000	0.000
198	A	210	TYR	0	0.032	0.026	38.983	0.135	0.135	0.000	0.000	0.000	0.000
199	A	211	VAL	0	-0.053	-0.025	41.848	0.173	0.173	0.000	0.000	0.000	0.000
200	A	212	ILE	0	0.004	0.001	38.911	0.119	0.119	0.000	0.000	0.000	0.000
201	A	213	THR	0	0.002	-0.014	39.956	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	214	ARG	1	0.890	0.963	41.838	6.777	6.777	0.000	0.000	0.000	0.000
203	A	215	TRP	0	-0.053	-0.030	42.784	0.053	0.053	0.000	0.000	0.000	0.000
204	A	216	TYR	0	-0.029	-0.041	41.846	0.051	0.051	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.843	0.924	41.754	7.476	7.476	0.000	0.000	0.000	0.000
206	A	218	PRO	0	0.018	0.024	46.905	0.104	0.104	0.000	0.000	0.000	0.000
207	A	219	PRO	0	0.015	-0.018	50.003	0.009	0.009	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-0.712	-0.845	50.423	-6.315	-6.315	0.000	0.000	0.000	0.000
209	A	221	LEU	0	0.004	-0.002	46.196	0.004	0.004	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.071	-0.027	49.380	0.013	0.013	0.000	0.000	0.000	0.000
211	A	223	LEU	0	-0.044	-0.025	52.137	0.112	0.112	0.000	0.000	0.000	0.000
212	A	224	GLU	-1	-0.937	-0.971	51.308	-6.188	-6.188	0.000	0.000	0.000	0.000
213	A	225	ASN	0	-0.069	-0.036	53.051	0.136	0.136	0.000	0.000	0.000	0.000
214	A	226	THR	0	-0.037	-0.015	51.701	-0.117	-0.117	0.000	0.000	0.000	0.000
215	A	227	ASN	0	-0.046	-0.025	50.582	-0.216	-0.216	0.000	0.000	0.000	0.000
216	A	228	TYR	0	-0.013	-0.010	42.728	0.056	0.056	0.000	0.000	0.000	0.000
217	A	229	SER	0	0.026	0.009	47.715	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	230	THR	0	0.082	0.024	43.220	0.001	0.001	0.000	0.000	0.000	0.000
219	A	231	ALA	0	0.036	0.030	45.213	-0.100	-0.100	0.000	0.000	0.000	0.000
220	A	232	VAL	0	-0.029	-0.011	44.378	0.052	0.052	0.000	0.000	0.000	0.000
221	A	233	ASP	-1	-0.708	-0.832	41.177	-7.892	-7.892	0.000	0.000	0.000	0.000
222	A	234	ILE	0	0.000	0.008	43.411	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	235	TRP	0	0.038	0.025	45.646	0.109	0.109	0.000	0.000	0.000	0.000
224	A	236	SER	0	-0.027	-0.019	42.493	0.013	0.013	0.000	0.000	0.000	0.000
225	A	237	VAL	0	-0.008	-0.003	41.003	-0.076	-0.076	0.000	0.000	0.000	0.000
226	A	238	GLY	0	0.072	0.035	43.285	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	239	CYS	0	-0.116	-0.039	45.328	0.095	0.095	0.000	0.000	0.000	0.000
228	A	240	ILE	0	0.015	0.003	39.221	0.003	0.003	0.000	0.000	0.000	0.000
229	A	241	PHE	0	0.029	0.016	42.882	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	242	ALA	0	0.020	0.002	44.331	0.045	0.045	0.000	0.000	0.000	0.000
231	A	243	GLU	-1	-0.817	-0.902	42.470	-7.536	-7.536	0.000	0.000	0.000	0.000
232	A	244	MET	0	-0.057	-0.030	38.491	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	245	TYR	0	-0.011	-0.019	43.154	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	246	ASN	0	-0.044	-0.040	46.552	0.076	0.076	0.000	0.000	0.000	0.000
235	A	247	ARG	1	0.775	0.878	40.920	7.883	7.883	0.000	0.000	0.000	0.000
236	A	248	LYS	1	0.849	0.920	44.055	6.581	6.581	0.000	0.000	0.000	0.000
237	A	249	PRO	0	0.026	0.024	43.428	0.106	0.106	0.000	0.000	0.000	0.000
238	A	250	VAL	0	-0.002	0.005	45.897	0.134	0.134	0.000	0.000	0.000	0.000
239	A	251	PHE	0	0.020	0.003	48.627	0.173	0.173	0.000	0.000	0.000	0.000
240	A	252	PRO	0	0.045	0.030	47.638	-0.077	-0.077	0.000	0.000	0.000	0.000
241	A	253	GLY	0	0.026	0.010	48.783	0.104	0.104	0.000	0.000	0.000	0.000
242	A	254	ARG	1	0.814	0.862	49.245	5.752	5.752	0.000	0.000	0.000	0.000
243	A	255	ASN	0	-0.018	-0.022	50.213	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	256	THR	0	0.067	0.030	51.214	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	257	MET	0	0.069	0.048	52.540	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	258	ASP	-1	-0.831	-0.885	53.760	-5.821	-5.821	0.000	0.000	0.000	0.000
247	A	259	GLN	0	0.020	0.012	49.130	0.000	0.000	0.000	0.000	0.000	0.000
248	A	260	LEU	0	0.031	0.023	52.756	0.020	0.020	0.000	0.000	0.000	0.000
249	A	261	ARG	1	0.901	0.954	55.354	5.552	5.552	0.000	0.000	0.000	0.000
250	A	262	MET	0	-0.088	-0.028	52.563	0.038	0.038	0.000	0.000	0.000	0.000
251	A	263	ILE	0	0.041	0.036	51.325	0.034	0.034	0.000	0.000	0.000	0.000
252	A	264	ALA	0	0.027	0.010	55.493	0.056	0.056	0.000	0.000	0.000	0.000
253	A	265	GLN	0	-0.072	-0.039	59.023	0.139	0.139	0.000	0.000	0.000	0.000
254	A	266	HIS	0	-0.093	-0.065	56.283	0.124	0.124	0.000	0.000	0.000	0.000
255	A	267	ILE	0	-0.010	0.005	53.292	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	268	GLY	0	0.028	0.030	57.974	0.064	0.064	0.000	0.000	0.000	0.000
257	A	269	LYS	1	0.857	0.926	59.558	4.867	4.867	0.000	0.000	0.000	0.000
258	A	270	PRO	0	-0.007	-0.002	57.448	0.014	0.014	0.000	0.000	0.000	0.000
259	A	271	PRO	0	0.005	0.010	59.077	0.092	0.092	0.000	0.000	0.000	0.000
260	A	272	ALA	0	0.047	-0.004	61.209	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	273	SER	0	-0.037	-0.020	62.149	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	274	ILE	0	-0.007	0.010	55.934	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	275	VAL	0	-0.023	0.004	57.412	-0.109	-0.109	0.000	0.000	0.000	0.000
264	A	276	GLU	-1	-0.817	-0.901	54.836	-5.882	-5.882	0.000	0.000	0.000	0.000
265	A	277	HIS	0	0.019	0.020	55.047	0.204	0.204	0.000	0.000	0.000	0.000
266	A	278	ARG	1	0.956	0.964	60.239	4.765	4.765	0.000	0.000	0.000	0.000
267	A	279	GLU	-1	-0.846	-0.922	60.109	-5.360	-5.360	0.000	0.000	0.000	0.000
268	A	280	ALA	0	-0.005	0.008	58.266	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	281	LEU	0	0.012	0.003	60.112	0.011	0.011	0.000	0.000	0.000	0.000
270	A	282	GLU	-1	-0.953	-0.987	63.066	-4.821	-4.821	0.000	0.000	0.000	0.000
271	A	283	LYS	1	0.880	0.926	57.605	5.531	5.531	0.000	0.000	0.000	0.000
272	A	284	LEU	0	0.014	0.003	60.579	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	285	ASN	0	-0.078	-0.031	63.422	0.090	0.090	0.000	0.000	0.000	0.000
274	A	286	GLU	-1	-0.922	-0.969	62.018	-5.184	-5.184	0.000	0.000	0.000	0.000
275	A	287	LEU	0	-0.039	0.000	59.266	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	288	PRO	0	-0.017	-0.012	61.750	0.092	0.092	0.000	0.000	0.000	0.000
277	A	289	ASP	-1	-0.876	-0.960	63.475	-5.072	-5.072	0.000	0.000	0.000	0.000
278	A	290	GLY	0	-0.020	0.013	62.252	0.073	0.073	0.000	0.000	0.000	0.000
279	A	291	SER	0	-0.038	-0.036	62.369	0.009	0.009	0.000	0.000	0.000	0.000
280	A	292	LEU	0	0.036	0.034	55.566	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	293	ASN	0	-0.023	-0.011	59.293	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	294	ILE	0	0.093	0.044	53.524	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	295	PRO	0	0.007	0.010	55.572	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	296	LYS	1	0.902	0.948	57.472	5.269	5.269	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.037	-0.003	53.327	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	298	VAL	0	0.021	0.012	49.952	-0.116	-0.116	0.000	0.000	0.000	0.000
287	A	299	PRO	0	-0.011	0.002	52.704	0.006	0.006	0.000	0.000	0.000	0.000
288	A	300	GLY	0	-0.033	-0.014	50.687	0.053	0.053	0.000	0.000	0.000	0.000
289	A	301	LEU	0	0.045	0.031	49.548	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	302	ALA	0	-0.024	-0.014	52.903	0.102	0.102	0.000	0.000	0.000	0.000
291	A	303	GLY	0	-0.052	-0.024	56.039	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	304	ASN	0	-0.021	0.000	50.160	0.100	0.100	0.000	0.000	0.000	0.000
293	A	305	THR	0	0.008	-0.017	54.683	0.009	0.009	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.902	-0.941	52.266	-5.978	-5.978	0.000	0.000	0.000	0.000
295	A	307	GLY	0	0.064	0.024	50.599	-0.068	-0.068	0.000	0.000	0.000	0.000
296	A	308	ILE	0	-0.057	-0.035	51.454	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	309	ASP	-1	-0.809	-0.871	54.402	-5.867	-5.867	0.000	0.000	0.000	0.000
298	A	310	PHE	0	0.035	0.015	44.999	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	311	LEU	0	-0.010	-0.003	48.695	-0.063	-0.063	0.000	0.000	0.000	0.000
300	A	312	SER	0	-0.070	-0.064	50.957	0.045	0.045	0.000	0.000	0.000	0.000
301	A	313	LYS	0	-0.037	-0.016	52.104	0.032	0.032	0.000	0.000	0.000	0.000
302	A	314	MET	0	-0.001	0.027	45.150	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	315	TRP	0	-0.026	-0.053	49.291	0.003	0.003	0.000	0.000	0.000	0.000
304	A	316	THR	0	0.001	-0.005	52.605	0.183	0.183	0.000	0.000	0.000	0.000
305	A	317	LEU	0	-0.027	-0.016	53.949	-0.090	-0.090	0.000	0.000	0.000	0.000
306	A	318	ASP	-1	-0.836	-0.899	55.247	-5.654	-5.654	0.000	0.000	0.000	0.000
307	A	319	PRO	0	0.018	0.003	52.004	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	320	SER	0	-0.091	-0.065	52.778	-0.060	-0.060	0.000	0.000	0.000	0.000
309	A	321	LYS	1	0.896	0.943	55.422	5.365	5.365	0.000	0.000	0.000	0.000
310	A	322	ARG	1	0.691	0.810	49.397	6.376	6.376	0.000	0.000	0.000	0.000
311	A	323	PRO	0	0.014	0.020	50.345	-0.042	-0.042	0.000	0.000	0.000	0.000
312	A	324	THR	0	-0.029	-0.050	46.895	-0.173	-0.173	0.000	0.000	0.000	0.000
313	A	325	ALA	0	0.033	-0.005	42.367	0.026	0.026	0.000	0.000	0.000	0.000
314	A	326	ALA	0	0.017	0.013	44.518	-0.060	-0.060	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.823	-0.880	45.651	-6.453	-6.453	0.000	0.000	0.000	0.000
316	A	328	MET	0	-0.072	-0.032	45.957	0.120	0.120	0.000	0.000	0.000	0.000
317	A	329	LEU	0	-0.059	-0.022	40.838	-0.024	-0.024	0.000	0.000	0.000	0.000
318	A	330	ALA	0	0.021	0.020	44.934	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	331	HIS	0	-0.031	-0.014	48.030	0.061	0.061	0.000	0.000	0.000	0.000
320	A	332	PRO	0	0.023	-0.001	48.905	-0.120	-0.120	0.000	0.000	0.000	0.000
321	A	333	TYR	0	-0.052	-0.049	45.970	-0.100	-0.100	0.000	0.000	0.000	0.000
322	A	334	LEU	0	-0.046	-0.024	43.151	-0.150	-0.150	0.000	0.000	0.000	0.000
323	A	335	ALA	0	0.044	0.028	45.176	-0.139	-0.139	0.000	0.000	0.000	0.000
324	A	336	HIS	0	-0.077	-0.043	44.893	-0.087	-0.087	0.000	0.000	0.000	0.000
325	A	337	LEU	0	-0.075	-0.039	39.543	-0.163	-0.163	0.000	0.000	0.000	0.000
326	A	338	HIS	0	-0.063	-0.016	41.273	-0.076	-0.076	0.000	0.000	0.000	0.000
327	A	339	ASP	-1	-0.832	-0.916	40.630	-7.757	-7.757	0.000	0.000	0.000	0.000
328	A	340	GLU	-1	-0.986	-1.003	41.204	-7.189	-7.189	0.000	0.000	0.000	0.000
329	A	341	GLU	-1	-0.999	-0.999	40.680	-7.540	-7.540	0.000	0.000	0.000	0.000
330	A	342	ASP	-1	-0.938	-0.955	35.312	-9.482	-9.482	0.000	0.000	0.000	0.000
331	A	343	GLU	-1	-0.781	-0.885	37.323	-7.879	-7.879	0.000	0.000	0.000	0.000
332	A	344	PRO	0	0.011	0.012	34.746	0.237	0.237	0.000	0.000	0.000	0.000
333	A	345	THR	0	0.012	-0.006	37.479	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	346	CYS	0	-0.071	-0.026	35.774	-0.291	-0.291	0.000	0.000	0.000	0.000
335	A	347	PRO	0	-0.018	-0.006	35.291	0.259	0.259	0.000	0.000	0.000	0.000
336	A	348	CYS	0	-0.057	-0.044	36.931	0.181	0.181	0.000	0.000	0.000	0.000
337	A	349	PRO	0	0.042	0.024	37.964	-0.171	-0.171	0.000	0.000	0.000	0.000
338	A	350	PHE	0	0.002	0.008	33.112	-0.097	-0.097	0.000	0.000	0.000	0.000
339	A	351	LEU	0	-0.034	-0.016	37.572	0.208	0.208	0.000	0.000	0.000	0.000
340	A	352	TRP	0	-0.063	-0.054	32.743	0.085	0.085	0.000	0.000	0.000	0.000
341	A	353	ALA	0	0.033	0.001	36.051	0.214	0.214	0.000	0.000	0.000	0.000
342	A	354	HIS	0	0.022	0.013	32.346	0.243	0.243	0.000	0.000	0.000	0.000
343	A	355	GLU	-1	-0.760	-0.835	37.665	-7.978	-7.978	0.000	0.000	0.000	0.000
344	A	356	SER	0	-0.035	-0.020	40.184	0.128	0.128	0.000	0.000	0.000	0.000
345	A	357	THR	0	0.010	0.006	39.448	0.142	0.142	0.000	0.000	0.000	0.000
346	A	358	PRO	0	-0.062	-0.032	40.551	-0.176	-0.176	0.000	0.000	0.000	0.000
347	A	359	MET	0	-0.045	-0.006	34.992	0.001	0.001	0.000	0.000	0.000	0.000
348	A	360	GLY	0	0.050	0.030	38.398	0.034	0.034	0.000	0.000	0.000	0.000
349	A	361	VAL	0	0.032	0.003	33.278	-0.193	-0.193	0.000	0.000	0.000	0.000
350	A	362	SER	0	-0.002	-0.010	33.158	-0.371	-0.371	0.000	0.000	0.000	0.000
351	A	363	GLU	-1	-0.873	-0.933	33.044	-8.691	-8.691	0.000	0.000	0.000	0.000
352	A	364	LEU	0	0.050	0.031	31.835	-0.232	-0.232	0.000	0.000	0.000	0.000
353	A	365	ARG	1	0.843	0.926	27.163	10.750	10.750	0.000	0.000	0.000	0.000
354	A	366	ARG	1	0.818	0.910	28.304	10.170	10.170	0.000	0.000	0.000	0.000
355	A	367	ALA	0	0.042	0.022	28.882	-0.284	-0.284	0.000	0.000	0.000	0.000
356	A	368	PHE	0	0.088	0.027	25.626	-0.336	-0.336	0.000	0.000	0.000	0.000
357	A	369	TRP	0	-0.038	-0.020	21.099	-0.591	-0.591	0.000	0.000	0.000	0.000
358	A	370	ALA	0	-0.023	-0.005	23.872	-0.468	-0.468	0.000	0.000	0.000	0.000
359	A	371	ASP	-1	-0.795	-0.887	23.693	-12.620	-12.620	0.000	0.000	0.000	0.000
360	A	372	ILE	0	-0.044	-0.025	18.907	-0.682	-0.682	0.000	0.000	0.000	0.000
361	A	373	VAL	0	-0.025	-0.014	19.254	-0.876	-0.876	0.000	0.000	0.000	0.000
362	A	374	ASP	-1	-0.846	-0.902	20.041	-13.350	-13.350	0.000	0.000	0.000	0.000
363	A	375	TYR	0	-0.067	-0.033	17.035	-0.146	-0.146	0.000	0.000	0.000	0.000
364	A	376	ASN	0	-0.150	-0.078	14.468	-3.006	-3.006	0.000	0.000	0.000	0.000
365	A	377	PRO	-1	-0.939	-0.955	15.826	-17.480	-17.480	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASN)